2,6-dioxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 725534
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N5O3/c26-17-10-16(23-20(28)24-17)19(27)22-11-14-6-3-8-21-18(14)25-9-7-13-4-1-2-5-15(13)12-25/h1-6,8,10H,7,9,11-12H2,(H,22,27)(H2,23,24,26,28)
• InChIKey: BYDOFAFYQRXPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dioxo-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.819054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5003676
• LogD (pH = 7.4): 1.124912
• Log P: 1.1627326
• 摩尔折射率: 105.1135 cm^3
• 极化性: 38.611637 Å^3
• 极化表面积: 103.43 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: 3
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 4