1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 634109
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)CCn2ccnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C19H26N6/c1-3-17-14-19(25-18(22-17)4-8-21-25)24-11-6-16(7-12-24)5-10-23-13-9-20-15(23)2/h4,8-9,13-14,16H,3,5-7,10-12H2,1-2H3
• InChIKey: QDKKZLCHOQFEGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 5-ethyl-7-{4-[2-(2-methyl-1H-imidazol-1-yl)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): 1.5346224
• LogD (pH = 7.4): 2.302505
• Log P: 2.5475824
• 摩尔折射率: 109.9831 cm^3
• 极化性: 37.37947 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.53
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5