1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 519622
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(CC1)(CN1CCCC1)O
• Canonical SMILES: CC(c1cc(N2CCC(CC2)(O)CN2CCCC2)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H29N5O/c1-15(2)16-13-18(24-17(21-16)5-8-20-24)23-11-6-19(25,7-12-23)14-22-9-3-4-10-22/h5,8,13,15,25H,3-4,6-7,9-12,14H2,1-2H3
• InChIKey: YDTSDRRJJGMNAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.328907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5696115
• LogD (pH = 7.4): -0.66962796
• Log P: 1.8914701
• 摩尔折射率: 110.4224 cm^3
• 极化性: 38.071117 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.73
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4