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

• ChemBase编号: 855295
• 分子式: C25H24ClN5O
• 平均质量: 445.94396
• 单一同位素质量: 445.16693809
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1cnccc1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C25H24ClN5O/c1-29(14-18-5-4-11-27-13-18)17-22-24(28-23-9-8-21(26)16-31(22)23)25(32)30-12-10-19-6-2-3-7-20(19)15-30/h2-9,11,13,16H,10,12,14-15,17H2,1H3
• InChIKey: XSJQATIQFPJRKT-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)(pyridin-3-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)(pyridin-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-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7209741
• LogD (pH = 7.4): 3.0489442
• Log P: 3.179997
• 摩尔折射率: 128.0391 cm^3
• 极化性: 48.12447 Å^3
• 极化表面积: 53.74 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: 0
• Log P: 3.31
• LOG S: -3.94
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5