2-(4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 403832
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCN(c2nc(ncc2CC)C)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCN(CC1)c1nc(C)ncc1CC)C
• InChI: InChI=1S/C19H30N6O/c1-5-17-12-20-16(4)21-19(17)24-8-6-23(7-9-24)13-18-14(2)22-25(10-11-26)15(18)3/h12,26H,5-11,13H2,1-4H3
• InChIKey: BYPGRCMBQBRYQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3,5-dimethylpyrazol-1-yl)ethanol
• 别名: 2-(4-{[4-(5-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-3,5-dimethyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2886254
• LogD (pH = 7.4): 1.6218934
• Log P: 1.8647655
• 摩尔折射率: 117.3306 cm^3
• 极化性: 39.199493 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.65
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6