2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-5-ethylpyrimidine

• ChemBase编号: 848396
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: n1n(c(cc1C)C)CCCN1CCN(c2ncc(cn2)CC)CC1
• Canonical SMILES: CCc1cnc(nc1)N1CCN(CC1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H28N6/c1-4-17-13-19-18(20-14-17)23-10-8-22(9-11-23)6-5-7-24-16(3)12-15(2)21-24/h12-14H,4-11H2,1-3H3
• InChIKey: POJSDGYBKXIKPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-5-ethylpyrimidine
• IUPAC传统名: 2-{4-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazin-1-yl}-5-ethylpyrimidine
• 别名: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]piperazin-1-yl}-5-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14000647
• LogD (pH = 7.4): 1.8278587
• Log P: 2.2621472
• 摩尔折射率: 110.3882 cm^3
• 极化性: 36.81756 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.05
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6