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

• ChemBase编号: 777832
• 分子式: C24H27ClN4O2
• 平均质量: 438.94978
• 单一同位素质量: 438.1822538
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(C1CCOCC1)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CN(C1CCOCC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H27ClN4O2/c1-27(20-9-12-31-13-10-20)16-21-23(26-22-7-6-19(25)15-29(21)22)24(30)28-11-8-17-4-2-3-5-18(17)14-28/h2-7,15,20H,8-14,16H2,1H3
• InChIKey: PMIGXCKKBWXSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1741577
• LogD (pH = 7.4): 1.5889064
• Log P: 2.6343825
• 摩尔折射率: 124.0589 cm^3
• 极化性: 46.76889 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.42
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4