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

• ChemBase编号: 350844
• 分子式: C23H25ClN4O3
• 平均质量: 440.9226
• 单一同位素质量: 440.16151836
• SMILES: c1(nc2n(c1CNCC1OCCOC1)cc(cc2)Cl)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(CNCC1COCCO1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H25ClN4O3/c24-18-5-6-21-26-22(23(29)27-8-7-16-3-1-2-4-17(16)13-27)20(28(21)14-18)12-25-11-19-15-30-9-10-31-19/h1-6,14,19,25H,7-13,15H2
• InChIKey: RXPHQEOTGKKDNM-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}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3930601
• LogD (pH = 7.4): 1.3417423
• Log P: 2.0844395
• 摩尔折射率: 120.0769 cm^3
• 极化性: 45.64076 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 2.27
• LOG S: -4.15
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5