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

• ChemBase编号: 563412
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12c(C(=O)N3C(CCn4cncc4)CCCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C20H26N6O/c1-14-12-15(2)26-19(22-14)18(16(3)23-26)20(27)25-9-5-4-6-17(25)7-10-24-11-8-21-13-24/h8,11-13,17H,4-7,9-10H2,1-3H3
• InChIKey: XTYQTXKNHJKLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• IUPAC传统名: 2-[2-(imidazol-1-yl)ethyl]-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine
• 别名: 3-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}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): 0.7574073
• LogD (pH = 7.4): 1.221631
• Log P: 1.2902865
• 摩尔折射率: 115.5962 cm^3
• 极化性: 39.099197 Å^3
• 极化表面积: 68.32 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: 4
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.16
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4