4-ethyl-6-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 612449
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(C(=O)N2CCN(c3cc(ncn3)CC)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(CC1)c1ncnc(c1)CC
• InChI: InChI=1S/C18H26N6O/c1-4-6-24-14(3)16(12-21-24)18(25)23-9-7-22(8-10-23)17-11-15(5-2)19-13-20-17/h11-13H,4-10H2,1-3H3
• InChIKey: JLLBVHWTHFDVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-[4-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-ethyl-6-[4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-ethyl-6-{4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5681317
• LogD (pH = 7.4): 2.0090146
• Log P: 2.019083
• 摩尔折射率: 111.0003 cm^3
• 极化性: 36.3812 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.77
• LOG S: -2.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5