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

• ChemBase编号: 786991
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CCCC)C)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCCCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C23H27ClN4O/c1-3-4-12-26(2)16-20-22(25-21-10-9-19(24)15-28(20)21)23(29)27-13-11-17-7-5-6-8-18(17)14-27/h5-10,15H,3-4,11-14,16H2,1-2H3
• InChIKey: BKIUTSUEJODTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.320478
• LogD (pH = 7.4): 3.0943003
• Log P: 3.9970953
• 摩尔折射率: 119.457 cm^3
• 极化性: 44.956146 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.53
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4