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

• ChemBase编号: 687003
• 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(Cc1n(ccn1)C)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C24H25ClN6O/c1-28(16-22-26-10-12-29(22)2)15-20-23(27-21-8-7-19(25)14-31(20)21)24(32)30-11-9-17-5-3-4-6-18(17)13-30/h3-8,10,12,14H,9,11,13,15-16H2,1-2H3
• InChIKey: VZGCIMUTNYLJFF-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)[(1-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)[(1-methylimidazol-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-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8653909
• LogD (pH = 7.4): 2.5501502
• Log P: 2.576042
• 摩尔折射率: 127.3745 cm^3
• 极化性: 47.60661 Å^3
• 极化表面积: 58.67 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: 0
• Log P: 2.65
• LOG S: -4.2
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5