2-[1-(cyclopropylmethyl)-4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 434661
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC(N(CC2CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-14(2)18-11-20(25-19(21-18)10-15(3)22-25)24-8-7-23(12-16-4-5-16)17(13-24)6-9-26/h10-11,14,16-17,26H,4-9,12-13H2,1-3H3
• InChIKey: IHAOLZFWGKQXNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3957524
• LogD (pH = 7.4): 1.3671682
• Log P: 2.4138916
• 摩尔折射率: 114.6599 cm^3
• 极化性: 39.832176 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.95
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6