1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 490093
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n12c(nc(cc1N1CCC(CC1)(CN1CCCC1)O)C)cc(n2)C
• Canonical SMILES: OC1(CCN(CC1)c1cc(C)nc2n1nc(c2)C)CN1CCCC1
• InChI: InChI=1S/C18H27N5O/c1-14-12-17(23-16(19-14)11-15(2)20-23)22-9-5-18(24,6-10-22)13-21-7-3-4-8-21/h11-12,24H,3-10,13H2,1-2H3
• InChIKey: SIYVZVVILNFPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-(2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.328911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.682422
• LogD (pH = 7.4): -1.7853748
• Log P: 0.7793181
• 摩尔折射率: 105.8125 cm^3
• 极化性: 36.152195 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.27
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3