2-cyclopropyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 602809
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12n(c(cn1)CNC(=O)c1c(=O)[nH]c(nc1)C1CC1)cccc2C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C17H17N5O2/c1-10-3-2-6-22-12(7-19-15(10)22)8-20-16(23)13-9-18-14(11-4-5-11)21-17(13)24/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,20,23)(H,18,21,24)
• InChIKey: CJYCAFNQKABFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.949492
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54392475
• LogD (pH = 7.4): 0.16409092
• Log P: 0.21888804
• 摩尔折射率: 88.9518 cm^3
• 极化性: 33.09527 Å^3
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.83
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4