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

• ChemBase编号: 469577
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(nc(nc1)C1CC1)O)C2
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C19H17ClN4O2/c20-14-3-1-2-11-13-9-24(7-6-15(13)22-16(11)14)19(26)12-8-21-17(10-4-5-10)23-18(12)25/h1-3,8,10,22H,4-7,9H2,(H,21,23,25)
• InChIKey: CNZJDYYSZNIPMX-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-cyclopropylpyrimidin-4-ol
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-cyclopropylpyrimidin-4-ol
• 别名: 5-[(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-2-cyclopropylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.887019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6311855
• LogD (pH = 7.4): 3.6310518
• Log P: 3.6311893
• 摩尔折射率: 99.7135 cm^3
• 极化性: 38.18334 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.94
• LOG S: -3.55
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2