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

• ChemBase编号: 582333
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(nc(cc1N1CCC(CC1)(CN1CCCC1)O)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)(O)CN1CCCC1)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-15(2)17-13-19(25-18(21-17)12-16(3)22-25)24-10-6-20(26,7-11-24)14-23-8-4-5-9-23/h12-13,15,26H,4-11,14H2,1-3H3
• InChIKey: LTLDJYFNRONEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.32891
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4387954
• LogD (pH = 7.4): -0.54092675
• Log P: 2.0228403
• 摩尔折射率: 115.0139 cm^3
• 极化性: 39.832237 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: 2.84
• LOG S: -3.22
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4