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

• ChemBase编号: 696448
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1cnc(nc1)C1CC1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H17ClN4O/c20-15-3-1-2-13-14-10-24(7-6-16(14)23-17(13)15)19(25)12-8-21-18(22-9-12)11-4-5-11/h1-3,8-9,11,23H,4-7,10H2
• InChIKey: SRLJKZPTDDUCSW-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-cyclopropylpyrimidine
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropylpyrimidine
• 别名: 6-chloro-2-[(2-cyclopropyl-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): 2.634258
• LogD (pH = 7.4): 2.6342647
• Log P: 2.6342647
• 摩尔折射率: 97.4191 cm^3
• 极化性: 37.562065 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: 1.99
• LOG S: -3.47
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2