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

• ChemBase编号: 497597
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1nc(=O)[nH]c(c1)CC(C)C)C2C1CCCCC1
• Canonical SMILES: CC(Cc1[nH]c(=O)nc(c1)C(=O)N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H32N4O2/c1-16(2)14-18-15-22(29-26(32)27-18)25(31)30-13-12-20-19-10-6-7-11-21(19)28-23(20)24(30)17-8-4-3-5-9-17/h6-7,10-11,15-17,24,28H,3-5,8-9,12-14H2,1-2H3,(H,27,29,32)
• InChIKey: NOVWAGPHISSFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.627773
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6230016
• LogD (pH = 7.4): 4.6207604
• Log P: 4.62303
• 摩尔折射率: 126.7599 cm^3
• 极化性: 49.39842 Å^3
• 极化表面积: 77.56 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: 4.39
• LOG S: -6.44
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3