4-(1-ethyl-1H-imidazol-2-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine

• ChemBase编号: 571473
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(c(nn1c(cc(n2)C)C)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C20H26N6O/c1-5-24-11-8-21-18(24)16-6-9-25(10-7-16)20(27)17-15(4)23-26-14(3)12-13(2)22-19(17)26/h8,11-12,16H,5-7,9-10H2,1-4H3
• InChIKey: KCYWZVDYBCPVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2,5,7-trimethylpyrazolo[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): 0.58548915
• LogD (pH = 7.4): 1.237246
• Log P: 1.2680476
• 摩尔折射率: 115.8151 cm^3
• 极化性: 39.019005 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.03
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3