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

• ChemBase编号: 697408
• 分子式: C26H25ClN4O
• 平均质量: 444.9559
• 单一同位素质量: 444.17168912
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1ccccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CN(Cc1ccccc1)C)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H25ClN4O/c1-29(15-19-7-3-2-4-8-19)18-23-25(28-24-12-11-22(27)17-31(23)24)26(32)30-14-13-20-9-5-6-10-21(20)16-30/h2-12,17H,13-16,18H2,1H3
• InChIKey: QZXZCBPKTQWVIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({[6-chloro-2-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})methylamine
• IUPAC传统名: benzyl({[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})methylamine
• 别名: N-benzyl-1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3673913
• LogD (pH = 7.4): 4.02069
• Log P: 4.3976693
• 摩尔折射率: 130.196 cm^3
• 极化性: 49.02594 Å^3
• 极化表面积: 40.85 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.87
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5