N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide

• ChemBase编号: 756806
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)c2c(nc1)cccc2)C(C(=O)Nc1n2c(nc1)CCCC2)C
• Canonical SMILES: O=C(C(n1cnc2c(c1=O)cccc2)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H19N5O2/c1-12(23-11-20-14-7-3-2-6-13(14)18(23)25)17(24)21-16-10-19-15-8-4-5-9-22(15)16/h2-3,6-7,10-12H,4-5,8-9H2,1H3,(H,21,24)
• InChIKey: QDRPUJIPSYNORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-oxoquinazolin-3-yl)propanamide
• 别名: 2-(4-oxoquinazolin-3(4H)-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.892376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7449157
• LogD (pH = 7.4): 1.389069
• Log P: 1.4186007
• 摩尔折射率: 95.6937 cm^3
• 极化性: 34.622364 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.71
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3