6-chloro-N,N-dimethyl-3-[({[4-(morpholin-4-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 437395
• 分子式: C22H26ClN5O2
• 平均质量: 427.92714
• 单一同位素质量: 427.17750278
• SMILES: c1(nc2n(c1CNCc1ccc(N3CCOCC3)cc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1ccc(cc1)N1CCOCC1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C22H26ClN5O2/c1-26(2)22(29)21-19(28-15-17(23)5-8-20(28)25-21)14-24-13-16-3-6-18(7-4-16)27-9-11-30-12-10-27/h3-8,15,24H,9-14H2,1-2H3
• InChIKey: LWJYVOXRWFCGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({[4-(morpholin-4-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({[4-(morpholin-4-yl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[4-(4-morpholinyl)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39770076
• LogD (pH = 7.4): 1.3359585
• Log P: 2.1398034
• 摩尔折射率: 120.4822 cm^3
• 极化性: 44.96506 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.39
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 6