6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 517089
• 分子式: C17H17ClN6O2
• 平均质量: 372.80888
• 单一同位素质量: 372.11015149
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: Cc1cnc2n(c1)nc(c2Cl)C(=O)N1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H17ClN6O2/c1-10-6-19-16-14(18)15(22-24(16)7-10)17(26)23-4-2-3-11(8-23)12-5-13(25)21-9-20-12/h5-7,9,11H,2-4,8H2,1H3,(H,20,21,25)
• InChIKey: RMZRKCZBEUYTJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 6-{1-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]piperidin-3-yl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.17915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0804716
• LogD (pH = 7.4): 1.0742182
• Log P: 1.0805577
• 摩尔折射率: 108.2313 cm^3
• 极化性: 35.851063 Å^3
• 极化表面积: 91.96 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: 0.17
• LOG S: -3.37
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2