3-(4-{7-methylimidazo[1,2-a]pyridin-2-yl}phenyl)-1-(piperidin-4-ylmethyl)urea

• ChemBase编号: 500740
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12nc(cn1ccc(c2)C)c1ccc(NC(=O)NCC2CCNCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cn2c(n1)cc(cc2)C)NCC1CCNCC1
• InChI: InChI=1S/C21H25N5O/c1-15-8-11-26-14-19(25-20(26)12-15)17-2-4-18(5-3-17)24-21(27)23-13-16-6-9-22-10-7-16/h2-5,8,11-12,14,16,22H,6-7,9-10,13H2,1H3,(H2,23,24,27)
• InChIKey: IHRRZAJSEGYBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{7-methylimidazo[1,2-a]pyridin-2-yl}phenyl)-1-(piperidin-4-ylmethyl)urea
• IUPAC传统名: 3-(4-{7-methylimidazo[1,2-a]pyridin-2-yl}phenyl)-1-(piperidin-4-ylmethyl)urea
• 别名: N-[4-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]-N'-(piperidin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.207448
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0639908
• LogD (pH = 7.4): -0.023294907
• Log P: 2.5382464
• 摩尔折射率: 109.1526 cm^3
• 极化性: 42.039017 Å^3
• 极化表面积: 70.46 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: 3
• Log P: 3.3
• LOG S: -4.67
• 极化表面积: 70.46 Å^2
• 可自由旋转的化学键: 4