2-methyl-4-{3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}but-3-yn-2-ol

• ChemBase编号: 408922
• 分子式: C28H25N3O2
• 平均质量: 435.517
• 单一同位素质量: 435.19467706
• SMILES: c12C(N(C(=O)c3cc(C#CC(O)(C)C)ccc3)CCc1c1c([nH]2)cccc1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C28H25N3O2/c1-28(2,33)15-13-19-8-7-9-20(18-19)27(32)31-17-14-22-21-10-3-4-11-23(21)30-25(22)26(31)24-12-5-6-16-29-24/h3-12,16,18,26,30,33H,14,17H2,1-2H3
• InChIKey: MLKAJQVWZMDRAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-{3-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]phenyl}but-3-yn-2-ol
• 别名: 2-methyl-4-(3-{[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.696933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2527604
• LogD (pH = 7.4): 4.258168
• Log P: 4.258238
• 摩尔折射率: 126.9996 cm^3
• 极化性: 50.19047 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -7.91
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 4