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

• ChemBase编号: 522768
• 分子式: C24H25ClN6O
• 平均质量: 448.9479
• 单一同位素质量: 448.17783713
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCc1c[nH]nc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C24H25ClN6O/c1-29(10-8-17-12-26-27-13-17)16-21-23(28-22-7-6-20(25)15-31(21)22)24(32)30-11-9-18-4-2-3-5-19(18)14-30/h2-7,12-13,15H,8-11,14,16H2,1H3,(H,26,27)
• InChIKey: MRMQIVNKVKGJJZ-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}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50855535
• LogD (pH = 7.4): 2.2745948
• Log P: 2.9905148
• 摩尔折射率: 128.6384 cm^3
• 极化性: 47.60509 Å^3
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.89
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6