N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 477593
• Molecular Formular: C18H21N5O2S
• Molecular Mass: 371.45664
• Monoisotopic Mass: 371.14159594
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)N(C1CC1)Cc1cscc1
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)N(C1CC1)Cc1cscc1)C
• InChI: InChI=1S/C18H21N5O2S/c1-10-14(16(22-18(25)21-10)15-11(2)19-9-20-15)17(24)23(13-3-4-13)7-12-5-6-26-8-12/h5-6,8-9,13,16H,3-4,7H2,1-2H3,(H,19,20)(H2,21,22,25)
• InChIKey: AXCCCUNCWPHBND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(thiophen-3-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-N-(thiophen-3-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-cyclopropyl-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-N-(3-thienylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.05
• LOG S: -2.81
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 3

JChem

• Molar Refractivity: 99.8852 cm^3
• Polarizability: 37.47294 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.434193
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.67297894
• LogD (pH = 7.4): 0.010548634
• Log P: 0.048057407