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

• ChemBase编号: 601409
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C20H26N6O/c1-14-12-15(2)26-19(22-14)13-18(23-26)20(27)25-9-5-4-6-17(25)7-10-24-11-8-21-16(24)3/h8,11-13,17H,4-7,9-10H2,1-3H3
• InChIKey: LKISKVCYKIIMRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 5,7-dimethyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}carbonyl)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): 0.6549573
• LogD (pH = 7.4): 1.4228871
• Log P: 1.6678314
• 摩尔折射率: 115.0734 cm^3
• 极化性: 39.1015 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: 0.36
• LOG S: -2.18
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4