6-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 463162
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C18H18ClN5O2/c1-11-17(24-9-13(19)4-5-15(24)22-11)18(26)23-6-2-3-12(8-23)14-7-16(25)21-10-20-14/h4-5,7,9-10,12H,2-3,6,8H2,1H3,(H,20,21,25)
• InChIKey: CYKXMPVLKAGLQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-{1-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.575491
• LogD (pH = 7.4): 1.6364586
• Log P: 1.6373194
• 摩尔折射率: 99.2744 cm^3
• 极化性: 36.72488 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.41
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 2