N-[2-(1H-indol-1-yl)ethyl]-N,2,6-trimethylpyrimidine-4-carboxamide

• ChemBase编号: 787453
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O/c1-13-12-16(20-14(2)19-13)18(23)21(3)10-11-22-9-8-15-6-4-5-7-17(15)22/h4-9,12H,10-11H2,1-3H3
• InChIKey: MOBPILCNFAACRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-N,2,6-trimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-N,2,6-trimethylpyrimidine-4-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-N,2,6-trimethylpyrimidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.46

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5408173
• LogD (pH = 7.4): 2.540922
• Log P: 2.5409234
• 摩尔折射率: 90.5102 cm^3
• 极化性: 35.23741 Å^3
• 极化表面积: 51.02 Å^2