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

• ChemBase编号: 791803
• 分子式: C24H27ClN4O
• 平均质量: 422.95038
• 单一同位素质量: 422.18733918
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(CC(=C)C)CC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N1CCc2c(C1)cccc2)CC(=C)C
• InChI: InChI=1S/C24H27ClN4O/c1-4-27(13-17(2)3)16-21-23(26-22-10-9-20(25)15-29(21)22)24(30)28-12-11-18-7-5-6-8-19(18)14-28/h5-10,15H,2,4,11-14,16H2,1,3H3
• InChIKey: VTHWEFZFGWHZQF-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}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[6-chloro-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[6-chloro-2-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6692071
• LogD (pH = 7.4): 3.4128618
• Log P: 4.0046153
• 摩尔折射率: 123.7767 cm^3
• 极化性: 46.556843 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: 4.74
• LOG S: -4.24
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5