1,3-dimethyl-2,6-dioxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 349733
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2cc(=O)n(c(=O)n2C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H22N4O3/c1-10-6-13(17-14(7-10)11(2)12(3)21-17)9-20-18(25)15-8-16(24)23(5)19(26)22(15)4/h6-8,21H,9H2,1-5H3,(H,20,25)
• InChIKey: UPOAHGGJQBLQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.225455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6860602
• LogD (pH = 7.4): 1.6860603
• Log P: 1.6860603
• 摩尔折射率: 100.7181 cm^3
• 极化性: 38.20362 Å^3
• 极化表面积: 85.51 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: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 88.89 Å^2
• 可自由旋转的化学键: 3