1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 472688
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)18-14-20(25-19(22-18)6-9-21-25)24-12-7-17(8-13-24)16(3)23-10-4-5-11-23/h6,9,14-17H,4-5,7-8,10-13H2,1-3H3
• InChIKey: OLFHRBPOILMWGG-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-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 5-isopropyl-7-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0412404
• LogD (pH = 7.4): 0.4172773
• Log P: 3.534979
• 摩尔折射率: 113.4773 cm^3
• 极化性: 39.296936 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.63
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4