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

• ChemBase编号: 438175
• 分子式: C23H26ClN5O
• 平均质量: 423.93844
• 单一同位素质量: 423.18258816
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCN(CC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H26ClN5O/c1-26-10-12-27(13-11-26)16-20-22(25-21-7-6-19(24)15-29(20)21)23(30)28-9-8-17-4-2-3-5-18(17)14-28/h2-7,15H,8-14,16H2,1H3
• InChIKey: QTDXMAXYDCVHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(4-methylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(4-methyl-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): 0.17006204
• LogD (pH = 7.4): 1.9172413
• Log P: 2.520316
• 摩尔折射率: 121.6335 cm^3
• 极化性: 45.756115 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: 3.51
• LOG S: -2.34
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3