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

• ChemBase编号: 723266
• 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(Cc1ncc[nH]1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C23H23ClN6O/c1-28(15-20-25-9-10-26-20)14-19-22(27-21-7-6-18(24)13-30(19)21)23(31)29-11-8-16-4-2-3-5-17(16)12-29/h2-7,9-10,13H,8,11-12,14-15H2,1H3,(H,25,26)
• InChIKey: DSRLYWOYWUAADH-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}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5950673
• LogD (pH = 7.4): 2.3202386
• Log P: 2.352366
• 摩尔折射率: 122.4778 cm^3
• 极化性: 45.847713 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: 2.64
• LOG S: -4.37
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5