2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

• ChemBase编号: 568580
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)c1nc(C)cc(n1)C)CC(C)C
• InChI: InChI=1S/C20H30N6O/c1-6-26-18(13-17(23-26)11-14(2)3)19(27)24-7-9-25(10-8-24)20-21-15(4)12-16(5)22-20/h12-14H,6-11H2,1-5H3
• InChIKey: KDOYKDDXORCTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine
• 别名: 2-{4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-4,6-dimethylpyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1841044
• LogD (pH = 7.4): 2.2940536
• Log P: 2.295657
• 摩尔折射率: 119.1692 cm^3
• 极化性: 39.983784 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0