N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 819817
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(CC1N=NC2=C1CCC2)C)C
• InChI: InChI=1S/C19H22N6O2/c1-11-16(17(22-19(27)21-11)12-5-4-8-20-9-12)18(26)25(2)10-15-13-6-3-7-14(13)23-24-15/h4-5,8-9,15,17H,3,6-7,10H2,1-2H3,(H2,21,22,27)
• InChIKey: CQSFDPIDTFTQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{3H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N,6-dimethyl-2-oxo-4-pyridin-3-yl-N-(3,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.59951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5495943
• LogD (pH = 7.4): -0.48658198
• Log P: -0.4856979
• Molar Refractivity: 101.5715 cm^3
• Polarizability: 37.819347 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.25
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 4