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

• ChemBase编号: 499477
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cccc4Cl)CC2)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H15ClN4O2/c1-9-19-7-11(16(23)20-9)17(24)22-6-5-14-12(8-22)10-3-2-4-13(18)15(10)21-14/h2-4,7,21H,5-6,8H2,1H3,(H,19,20,23)
• InChIKey: WEXJGFIPQGQQMU-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}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.760725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.87682444
• LogD (pH = 7.4): 0.8606643
• Log P: 0.87703663
• 摩尔折射率: 90.841 cm^3
• 极化性: 35.437195 Å^3
• 极化表面积: 77.56 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: 2
• Log P: 1.31
• LOG S: -2.82
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 1