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

• ChemBase编号: 458009
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(nc(cc1N1CCC(CCn3c(ncc3)C)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)N1CCC(CC1)CCn1ccnc1C)C
• InChI: InChI=1S/C19H26N6/c1-14-13-19(25-18(21-14)12-15(2)22-25)24-9-5-17(6-10-24)4-8-23-11-7-20-16(23)3/h7,11-13,17H,4-6,8-10H2,1-3H3
• InChIKey: PETIAUAHKGIUKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 2,5-dimethyl-7-{4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}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): 0.96512294
• LogD (pH = 7.4): 1.733335
• Log P: 1.9784168
• 摩尔折射率: 109.9477 cm^3
• 极化性: 37.30016 Å^3
• 极化表面积: 51.25 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: 2.11
• LOG S: -3.47
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4