6-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 336067
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(c2nc([nH]c(=O)c2)C)CCC1)C
• Canonical SMILES: Cc1[nH]c(=O)cc(n1)C1CCCN(C1)C(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C19H22N6O2/c1-11-7-17-22-16(8-12(2)25(17)23-11)19(27)24-6-4-5-14(10-24)15-9-18(26)21-13(3)20-15/h7-9,14H,4-6,10H2,1-3H3,(H,20,21,26)
• InChIKey: MMRIHKJIDVOUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-{1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]piperidin-3-yl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.286192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3424612
• LogD (pH = 7.4): 0.33775476
• Log P: 0.3427218
• 摩尔折射率: 112.617 cm^3
• 极化性: 37.44913 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: 0.21
• LOG S: -3.36
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2