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

• ChemBase编号: 491449
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c1-13-16(12-20-14(2)21-13)18(23)19-9-5-10-22-11-8-15-6-3-4-7-17(15)22/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,19,23)
• InChIKey: DUVDFUJWTOFETD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.610602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9910184
• LogD (pH = 7.4): 1.9912752
• Log P: 1.9912788
• 摩尔折射率: 90.8509 cm^3
• 极化性: 35.233967 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.88
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5