2-methyl-4-(4-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)but-3-yn-2-ol

• ChemBase编号: 324757
• 分子式: C29H29N3O
• 平均质量: 435.56006
• 单一同位素质量: 435.23106256
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1nc(ccc1)C)Cc1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C29H29N3O/c1-20-7-6-10-26(30-20)28-27-24(23-8-4-5-9-25(23)31-27)16-18-32(28)19-22-13-11-21(12-14-22)15-17-29(2,3)33/h4-14,28,31,33H,16,18-19H2,1-3H3
• InChIKey: LXDLLYVLUXEWGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}phenyl)but-3-yn-2-ol
• 别名: 2-methyl-4-(4-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methyl}phenyl)-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.714669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7216682
• LogD (pH = 7.4): 5.027315
• Log P: 5.0330124
• 摩尔折射率: 131.262 cm^3
• 极化性: 52.47882 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -7.37
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5