3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 363798
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n2c(nc1)cccc2)CN(C(=O)Nc1c(c(N2CCCC2)ccc1)C)C
• Canonical SMILES: O=C(N(Cc1cnc2n1cccc2)C)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H25N5O/c1-16-18(8-7-9-19(16)25-11-5-6-12-25)23-21(27)24(2)15-17-14-22-20-10-3-4-13-26(17)20/h3-4,7-10,13-14H,5-6,11-12,15H2,1-2H3,(H,23,27)
• InChIKey: QTFGKUFHKUOYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-3-ylmethyl}-3-methyl-1-[2-methyl-3-(pyrrolidin-1-yl)phenyl]urea
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-N'-(2-methyl-3-pyrrolidin-1-ylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.482085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.089463
• LogD (pH = 7.4): 2.7564948
• Log P: 2.7828033
• 摩尔折射率: 110.7704 cm^3
• 极化性: 40.273975 Å^3
• 极化表面积: 52.88 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.29
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 4