5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methylpyrimidine

• ChemBase编号: 514787
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(ncnc1)C)C2
• Canonical SMILES: O=C(c1cncnc1C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H15ClN4O/c1-10-12(7-19-9-20-10)17(23)22-6-5-15-13(8-22)11-3-2-4-14(18)16(11)21-15/h2-4,7,9,21H,5-6,8H2,1H3
• InChIKey: QPKVRMSOCVHNAE-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-methylpyrimidine
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methylpyrimidine
• 别名: 6-chloro-2-[(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): 1.6375438
• LogD (pH = 7.4): 1.6375657
• Log P: 1.637566
• 摩尔折射率: 89.987 cm^3
• 极化性: 34.60805 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.12
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 1