methyl 6-methyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine-4-carboxylate

• ChemBase编号: 492395
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(nc(C(=O)OC)cc(n1)C)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C20H25N3O2/c1-14-13-18(20(24)25-3)22-19(21-14)17-9-7-16(8-10-17)15(2)23-11-5-4-6-12-23/h7-10,13,15H,4-6,11-12H2,1-3H3
• InChIKey: ILNXWGPDWBFZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-methyl-2-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyrimidine-4-carboxylate
• 别名: methyl 6-methyl-2-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27851197
• LogD (pH = 7.4): 1.6321019
• Log P: 3.7791605
• 摩尔折射率: 109.4817 cm^3
• 极化性: 38.69914 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 3.26
• LOG S: -3.45
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5