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

• ChemBase编号: 320556
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C18H20N4O3/c1-11-12-7-5-6-8-13(12)19-14(11)10-20(2)17(24)15-9-16(23)22(4)18(25)21(15)3/h5-9,19H,10H2,1-4H3
• InChIKey: DJIFTQBZILUHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.756247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1167547
• LogD (pH = 7.4): 1.1167548
• Log P: 1.1167548
• 摩尔折射率: 95.3014 cm^3
• 极化性: 36.52093 Å^3
• 极化表面积: 76.72 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: 1
• Log P: 1.52
• LOG S: -2.98
• 极化表面积: 80.1 Å^2
• 可自由旋转的化学键: 3