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

• ChemBase编号: 689168
• 分子式: C23H23ClN6O
• 平均质量: 434.92132
• 单一同位素质量: 434.16218707
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1[nH]ncc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1[nH]ncc1
• InChI: InChI=1S/C23H23ClN6O/c1-28(14-19-8-10-25-27-19)15-20-22(26-21-7-6-18(24)13-30(20)21)23(31)29-11-9-16-4-2-3-5-17(16)12-29/h2-8,10,13H,9,11-12,14-15H2,1H3,(H,25,27)
• InChIKey: VQVYWPURSJOYJJ-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)(1H-pyrazol-5-ylmethyl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(2H-pyrazol-3-ylmethyl)amine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-(1H-pyrazol-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 12.998291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.720526
• LogD (pH = 7.4): 2.5852838
• Log P: 2.6218545
• 摩尔折射率: 123.7609 cm^3
• 极化性: 45.840652 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.48
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5