6-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 575107
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)NCCCn1c(C)cccc1=O)C
• InChI: InChI=1S/C20H23N5O3/c1-13-6-3-8-16(26)25(13)11-5-10-22-19(27)17-14(2)23-20(28)24-18(17)15-7-4-9-21-12-15/h3-4,6-9,12,18H,5,10-11H2,1-2H3,(H,22,27)(H2,23,24,28)
• InChIKey: HTDUEKPKLYYQRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 6-methyl-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.581431
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0295228
• LogD (pH = 7.4): -0.96651065
• Log P: -0.9656265
• 摩尔折射率: 108.1357 cm^3
• 极化性: 39.65472 Å^3
• 极化表面积: 103.43 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: 3
• Log P: 0.23
• LOG S: -2.19
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6