6-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 726146
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-23-16-6-2-5-14(20)13(16)8-17(23)19(26)24-7-3-4-12(10-24)15-9-18(25)22-11-21-15/h2,5-6,8-9,11-12H,3-4,7,10H2,1H3,(H,21,22,25)
• InChIKey: HIHRLBDBUPXXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(4-chloro-1-methyl-1H-indole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(4-chloro-1-methylindole-2-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 6-{1-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.042081
• LogD (pH = 7.4): 3.0420632
• Log P: 3.0420837
• 摩尔折射率: 100.7877 cm^3
• 极化性: 38.900917 Å^3
• 极化表面积: 71.25 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: 0.2
• LOG S: -3.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2