5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine

• ChemBase编号: 631882
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nc(nc1)C(C)C)C)C2
• Canonical SMILES: O=C(c1cnc(nc1C)C(C)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C20H21ClN4O/c1-11(2)19-22-9-14(12(3)23-19)20(26)25-8-7-17-15(10-25)13-5-4-6-16(21)18(13)24-17/h4-6,9,11,24H,7-8,10H2,1-3H3
• InChIKey: CEMVDQHBKUVJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-isopropyl-4-methylpyrimidine
• 别名: 6-chloro-2-[(2-isopropyl-4-methyl-5-pyrimidinyl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3053138
• LogD (pH = 7.4): 3.3054254
• Log P: 3.3054268
• 摩尔折射率: 103.8128 cm^3
• 极化性: 40.053474 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.42
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2