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

• ChemBase编号: 863702
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: CN(C(=O)c1c(C)nc2n1cccn2)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H21N5O/c1-14-13-16-7-4-5-8-17(16)24(14)12-11-23(3)19(26)18-15(2)22-20-21-9-6-10-25(18)20/h4-10,13H,11-12H2,1-3H3
• InChIKey: GPGMDZMUWJFWBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4803029
• LogD (pH = 7.4): 1.4803779
• Log P: 1.4803789
• 摩尔折射率: 103.3523 cm^3
• 极化性: 39.099594 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.71
• LOG S: -5.16
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4