3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide

• ChemBase ID: 742047
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1n2c(nn1)CCC2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H20N6O2/c1-10-8-11(2)20(15(23)17-10)7-5-14(22)16-9-13-19-18-12-4-3-6-21(12)13/h8H,3-7,9H2,1-2H3,(H,16,22)
• InChIKey: CEPNCMFNPDVNEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• IUPAC Traditional name: 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}propanamide
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.279149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5407655
• LogD (pH = 7.4): -1.5403967
• Log P: -1.5403914
• Molar Refractivity: 87.1173 cm^3
• Polarizability: 31.562178 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.77
• LOG S: -1.3
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 5