2-methyl-6-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)pyrimidin-4-ol

• ChemBase编号: 761683
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C18H20N6O2/c1-11-14(10-19-16-3-6-20-24(11)16)18(26)23-7-4-13(5-8-23)15-9-17(25)22-12(2)21-15/h3,6,9-10,13H,4-5,7-8H2,1-2H3,(H,21,22,25)
• InChIKey: GQHJFBZMUKYMHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4972786
• LogD (pH = 7.4): 1.4973176
• Log P: 1.4973288
• 摩尔折射率: 107.7659 cm^3
• 极化性: 35.690178 Å^3
• 极化表面积: 96.51 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: 6
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.36
• 极化表面积: 96.51 Å^2
• 可自由旋转的化学键: 2