N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 401866
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=c1cc(C(=O)NCCN2CCc3c2cccc3)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O3/c1-19-14(11-15(22)20(2)17(19)24)16(23)18-8-10-21-9-7-12-5-3-4-6-13(12)21/h3-6,11H,7-10H2,1-2H3,(H,18,23)
• InChIKey: SDVZGTGEMPGGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.226293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57875395
• LogD (pH = 7.4): 0.58598137
• Log P: 0.5860743
• 摩尔折射率: 91.6141 cm^3
• 极化性: 33.61235 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.59
• 极化表面积: 76.34 Å^2
• 可自由旋转的化学键: 4