4-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 449434
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-19-15-20(24-16-23-19)25-10-12-26(13-11-25)21(27)18-7-5-6-17(14-18)8-9-22(2,3)28/h5-7,14-16,28H,4,8-13H2,1-3H3
• InChIKey: IYSDAXFNWWMYBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[4-(6-ethylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[4-(6-ethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7244556
• LogD (pH = 7.4): 3.1652954
• Log P: 3.175363
• 摩尔折射率: 112.9035 cm^3
• 极化性: 42.091526 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 1.24
• LOG S: -3.05
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6