2-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 533967
• 分子式: C24H28ClN5O
• 平均质量: 437.96502
• 单一同位素质量: 437.19823822
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CC(N(CC1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCN(CC1C)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28ClN5O/c1-17-13-28(12-11-27(17)2)16-21-23(26-22-8-7-20(25)15-30(21)22)24(31)29-10-9-18-5-3-4-6-19(18)14-29/h3-8,15,17H,9-14,16H2,1-2H3
• InChIKey: FSONFQYQEPDMOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(3,4-dimethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(3,4-dimethyl-1-piperazinyl)methyl]imidazo[1,2-a]pyridin-2-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33155128
• LogD (pH = 7.4): 2.1063104
• Log P: 2.936891
• 摩尔折射率: 126.0523 cm^3
• 极化性: 47.596867 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.01
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3