3-[6-(dimethylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase编号: 733897
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(cc(c2cc(cc(c2)CCC2NCCCC2)O)ncn1)N(C)C
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-23(2)19-12-18(21-13-22-19)15-9-14(10-17(24)11-15)6-7-16-5-3-4-8-20-16/h9-13,16,20,24H,3-8H2,1-2H3
• InChIKey: DEXBKITYLSMIIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[6-(dimethylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 3-[6-(dimethylamino)pyrimidin-4-yl]-5-[2-(piperidin-2-yl)ethyl]phenol
• 别名: 3-[6-(dimethylamino)pyrimidin-4-yl]-5-(2-piperidin-2-ylethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.573685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3916486
• LogD (pH = 7.4): 1.0343233
• Log P: 2.8420193
• 摩尔折射率: 98.6257 cm^3
• 极化性: 38.54989 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -2.53
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5