ethyl 4-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 545628
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(cc(n1)C)NC1CCN(C(=O)OCC)CC1)c1c(O)cccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)23-10-8-14(9-11-23)21-17-12-13(2)20-18(22-17)15-6-4-5-7-16(15)24/h4-7,12,14,24H,3,8-11H2,1-2H3,(H,20,21,22)
• InChIKey: INOGWGCOUMBCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 7.356269
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4506109
• LogD (pH = 7.4): 2.4366987
• Log P: 2.6239574
• 摩尔折射率: 111.3076 cm^3
• 极化性: 38.230152 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 2.84
• LOG S: -2.76
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 5