4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-methanesulfonyl-2-methylpyrimidine

• ChemBase编号: 711698
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(c1c(S(=O)(=O)C)cnc(n1)C)C2
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl)S(=O)(=O)C
• InChI: InChI=1S/C17H17ClN4O2S/c1-10-19-8-15(25(2,23)24)17(20-10)22-7-6-14-12(9-22)11-4-3-5-13(18)16(11)21-14/h3-5,8,21H,6-7,9H2,1-2H3
• InChIKey: ZFRWVOBWWHRECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-methanesulfonyl-2-methylpyrimidine
• IUPAC传统名: 4-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-5-methanesulfonyl-2-methylpyrimidine
• 别名: 6-chloro-2-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.813665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3554118
• LogD (pH = 7.4): 2.3556268
• Log P: 2.3556297
• 摩尔折射率: 99.8938 cm^3
• 极化性: 38.82996 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.01
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2