4-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 334666
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: c12C(N(C(=O)c3nc(nc(c3)CC(C)C)N)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)C
• InChI: InChI=1S/C26H26FN5O/c1-15(2)13-16-14-22(31-26(28)29-16)25(33)32-12-11-18-17-7-4-6-10-21(17)30-23(18)24(32)19-8-3-5-9-20(19)27/h3-10,14-15,24,30H,11-13H2,1-2H3,(H2,28,29,31)
• InChIKey: MXEOXNZUWXNLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.856454
• LogD (pH = 7.4): 4.8569922
• Log P: 4.856999
• 摩尔折射率: 127.6219 cm^3
• 极化性: 48.63037 Å^3
• 极化表面积: 87.9 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: 4.67
• LOG S: -6.51
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 3