3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 418529
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H26N4O2/c31-25-20(16-27-22-12-6-7-14-29(22)25)26(32)30-15-13-19-18-10-4-5-11-21(18)28-23(19)24(30)17-8-2-1-3-9-17/h4-7,10-12,14,16-17,24,28H,1-3,8-9,13,15H2
• InChIKey: BWGRCNYZGQKOIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-cyclohexyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-{1-cyclohexyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-[(1-cyclohexyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 15.284288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.722893
• LogD (pH = 7.4): 3.722894
• Log P: 3.722894
• 摩尔折射率: 124.9204 cm^3
• 极化性: 48.18792 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.74
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2