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

• ChemBase编号: 503660
• 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)CN1CCN(CC1)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H28ClN5O/c1-2-27-11-13-28(14-12-27)17-21-23(26-22-8-7-20(25)16-30(21)22)24(31)29-10-9-18-5-3-4-6-19(18)15-29/h3-8,16H,2,9-15,17H2,1H3
• InChIKey: GGMZSXFXRHADJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6-chloro-3-[(4-ethylpiperazin-1-yl)methyl]imidazo[1,2-a]pyridine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-({6-chloro-3-[(4-ethyl-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): 0.2840935
• LogD (pH = 7.4): 2.0585003
• Log P: 2.8771238
• 摩尔折射率: 126.3821 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -2.71
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 3