4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 408542
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c12C(N(C(=O)c3nc(nc(c3)C(C)C)N)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nc(N)nc(c1)C(C)C
• InChI: InChI=1S/C25H26N6O/c1-14(2)20-13-21(30-25(26)29-20)24(32)31-12-11-17-16-8-4-5-9-18(16)28-22(17)23(31)19-10-6-7-15(3)27-19/h4-10,13-14,23,28H,11-12H2,1-3H3,(H2,26,29,30)
• InChIKey: OTZJDWCVGULCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: 4-isopropyl-6-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyrimidin-2-amine
• 别名: 4-isopropyl-6-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.101036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.644477
• LogD (pH = 7.4): 3.6726828
• Log P: 3.6730545
• 摩尔折射率: 124.8179 cm^3
• 极化性: 48.01489 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -7.77
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 2