2-[1-(cyclopropylmethyl)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 478443
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(N(CC2CC2)CC1)CCO)CC
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H31N5O/c1-4-17-11-19(25-20(21-17)14(2)15(3)22-25)24-9-8-23(12-16-5-6-16)18(13-24)7-10-26/h11,16,18,26H,4-10,12-13H2,1-3H3
• InChIKey: VUCTWIXYRNOVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-2-yl]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): -0.4269776
• LogD (pH = 7.4): 1.3356686
• Log P: 2.3843267
• 摩尔折射率: 115.1266 cm^3
• 极化性: 39.7521 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: 2.63
• LOG S: -3.04
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6