4-(2-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase编号: 594009
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C20H26N4O2/c1-2-21-20-22-13-16(14-23-20)19(26)24-12-4-3-5-17(24)9-6-15-7-10-18(25)11-8-15/h7-8,10-11,13-14,17,25H,2-6,9,12H2,1H3,(H,21,22,23)
• InChIKey: JHTBZTPGMSFABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC传统名: 4-(2-{1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-[2-(1-{[2-(ethylamino)pyrimidin-5-yl]carbonyl}piperidin-2-yl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 9.505602
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.920241
• LogD (pH = 7.4): 2.9169972
• Log P: 2.9203708
• 摩尔折射率: 104.2442 cm^3
• 极化性: 38.55879 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 2.9
• LOG S: -3.68
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6