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

• ChemBase编号: 670580
• 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(Cc1nc(c[nH]1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C24H25ClN6O/c1-16-11-26-21(27-16)15-29(2)14-20-23(28-22-8-7-19(25)13-31(20)22)24(32)30-10-9-17-5-3-4-6-18(17)12-30/h3-8,11,13H,9-10,12,14-15H2,1-2H3,(H,26,27)
• InChIKey: RJOTVVVRDOBCCW-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)[(4-methyl-1H-imidazol-2-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}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6922898
• LogD (pH = 7.4): 2.4562073
• Log P: 2.483736
• 摩尔折射率: 127.0693 cm^3
• 极化性: 47.611458 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: 2.9
• LOG S: -5.01
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 5