2-methyl-5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidin-4-ol

• ChemBase编号: 462804
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(=O)c2c(nc(nc2)C)O)C(c2c(c3c([nH]2)cccc3)CC1)C(C)C
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N1CCc2c(C1C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N4O2/c1-11(2)18-17-14(13-6-4-5-7-16(13)23-17)8-9-24(18)20(26)15-10-21-12(3)22-19(15)25/h4-7,10-11,18,23H,8-9H2,1-3H3,(H,21,22,25)
• InChIKey: XWYZETZZMHVEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[1-(propan-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 5-{1-isopropyl-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-2-methylpyrimidin-4-ol
• 别名: 5-[(1-isopropyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.931914
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.837647
• LogD (pH = 7.4): 3.8375282
• Log P: 3.8376522
• 摩尔折射率: 100.8135 cm^3
• 极化性: 38.857883 Å^3
• 极化表面积: 82.11 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: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.33
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2