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

• ChemBase编号: 318978
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H21N5O2/c1-11-9-12(2)20(16(23)18-11)8-6-15(22)19-14-10-17-13-5-3-4-7-21(13)14/h9-10H,3-8H2,1-2H3,(H,19,22)
• InChIKey: JIEIILKAGTXBND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5072127
• LogD (pH = 7.4): 0.14323768
• Log P: 0.1738488
• 摩尔折射率: 88.3742 cm^3
• 极化性: 32.39908 Å^3
• 极化表面积: 79.59 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: 1
• Log P: -0.05
• LOG S: -2.77
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4