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

• ChemBase编号: 775398
• 分子式: C23H28ClN5O
• 平均质量: 425.95432
• 单一同位素质量: 425.19823822
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCN1Cc2c(CC1)cccc2)C)C(=O)N(C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)CCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H28ClN5O/c1-26(2)23(30)22-20(29-15-19(24)8-9-21(29)25-22)16-27(3)12-13-28-11-10-17-6-4-5-7-18(17)14-28/h4-9,15H,10-14,16H2,1-3H3
• InChIKey: GGEZVGAPHZYPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-({methyl[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-({[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl](methyl)amino}methyl)-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-{[[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl](methyl)amino]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 摩尔折射率: 123.6025 cm^3
• 极化性: 46.407707 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4374225
• LogD (pH = 7.4): 1.6186879
• Log P: 2.691841

Provided by Chembridge

• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.66