2-(1-cyclohexyl-4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 622554
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(c2cc(ncn2)N(CC)C)CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C19H33N5O/c1-3-22(2)18-13-19(21-15-20-18)23-10-11-24(17(14-23)9-12-25)16-7-5-4-6-8-16/h13,15-17,25H,3-12,14H2,1-2H3
• InChIKey: PJEITGBLVISVPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclohexyl-4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclohexyl-4-{6-[ethyl(methyl)amino]pyrimidin-4-yl}piperazin-2-yl)ethanol
• 别名: 2-(1-cyclohexyl-4-{6-[ethyl(methyl)amino]-4-pyrimidinyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.93940943
• LogD (pH = 7.4): 1.5240035
• Log P: 2.887561
• 摩尔折射率: 104.8473 cm^3
• 极化性: 39.119923 Å^3
• 极化表面积: 55.73 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: 3.08
• LOG S: -3.36
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6