4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

• ChemBase编号: 388051
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(c(n(nc1C)CC)C)CN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C18H28N6/c1-6-24-16(5)17(15(4)21-24)11-22-7-9-23(10-8-22)18-13(2)14(3)19-12-20-18/h12H,6-11H2,1-5H3
• InChIKey: ATLMDFJKWKCIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• IUPAC传统名: 4-{4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine
• 别名: 4-{4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-5,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07194534
• LogD (pH = 7.4): 1.8490232
• Log P: 2.0842206
• 摩尔折射率: 111.153 cm^3
• 极化性: 36.73273 Å^3
• 极化表面积: 50.08 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: 1.87
• LOG S: -2.18
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4