{[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 482523
• 分子式: C24H25ClN6O
• 平均质量: 448.9479
• 单一同位素质量: 448.17783713
• SMILES: c1(nc2n(c1CNCc1nn(c(c1)C)C)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1nn(c(c1)C)C)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H25ClN6O/c1-16-11-20(28-29(16)2)12-26-13-21-23(27-22-8-7-19(25)15-31(21)22)24(32)30-10-9-17-5-3-4-6-18(17)14-30/h3-8,11,15,26H,9-10,12-14H2,1-2H3
• InChIKey: RJPNYSWIWXJBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[(1,5-dimethylpyrazol-3-yl)methyl]amine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4443933
• LogD (pH = 7.4): 2.6339996
• Log P: 2.7235148
• 摩尔折射率: 138.4322 cm^3
• 极化性: 47.52204 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.26
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 5