6-(2-methylpropyl)-4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 369364
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12C(N(C(=O)c3nc(=O)[nH]c(c3)CC(C)C)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C26H27N5O2/c1-15(2)13-17-14-22(30-26(33)28-17)25(32)31-12-11-19-18-8-4-5-9-20(18)29-23(19)24(31)21-10-6-7-16(3)27-21/h4-10,14-15,24,29H,11-13H2,1-3H3,(H,28,30,33)
• InChIKey: QXHVBAAMXAXLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methylpropyl)-4-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-(2-methylpropyl)-6-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-3H-pyrimidin-2-one
• 别名: 6-isobutyl-4-{[1-(6-methyl-2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.627766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.352404
• LogD (pH = 7.4): 3.3779428
• Log P: 3.380579
• 摩尔折射率: 127.615 cm^3
• 极化性: 49.530598 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -6.79
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3