N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 566981
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCN1c2c(CC1)cccc2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H20N4O/c1-12-15(11-19-13(2)20-12)17(22)18-8-10-21-9-7-14-5-3-4-6-16(14)21/h3-6,11H,7-10H2,1-2H3,(H,18,22)
• InChIKey: RRLOKWXQCAJNHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydroindol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.593559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7901431
• LogD (pH = 7.4): 1.7976326
• Log P: 1.7977291
• 摩尔折射率: 87.7405 cm^3
• 极化性: 32.197704 Å^3
• 极化表面积: 58.12 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: 2.52
• LOG S: -3.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4