N-[2-(7-methyl-1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 779757
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCCc1c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H17N5O/c1-12-4-2-5-14-13(10-21-16(12)14)6-8-19-17(24)15-11-23-9-3-7-20-18(23)22-15/h2-5,7,9-11,21H,6,8H2,1H3,(H,19,24)
• InChIKey: VJFBTIGFYFZHCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[2-(7-methyl-1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.86
• LOG S: -4.23
• 极化表面积: 75.08 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.446351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8927673
• LogD (pH = 7.4): 1.8927791
• Log P: 1.8927794
• 摩尔折射率: 93.888 cm^3
• 极化性: 35.49153 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4