N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide

• ChemBase编号: 641829
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C15H19N5O3/c1-19(2)14-11(4-3-7-16-14)10-17-12(21)5-8-20-9-6-13(22)18-15(20)23/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,17,21)(H,18,22,23)
• InChIKey: YKBGZMDUKUDKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0365613
• LogD (pH = 7.4): -0.32092097
• Log P: -0.29058337
• 摩尔折射率: 85.5667 cm^3
• 极化性: 31.703878 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.17
• LOG S: -1.82
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 6