ethyl 1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidine-2-carboxylate

• ChemBase编号: 363030
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(N2C(C(=O)OCC)CCCC2)nc(nc(c1)CCN)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCCC1C(=O)OCC
• InChI: InChI=1S/C15H24N4O2/c1-3-21-15(20)13-6-4-5-9-19(13)14-10-12(7-8-16)17-11(2)18-14/h10,13H,3-9,16H2,1-2H3
• InChIKey: FGCKHPNHVHESBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3585751
• LogD (pH = 7.4): -0.3205805
• Log P: 1.7953889
• 摩尔折射率: 82.229 cm^3
• 极化性: 31.34337 Å^3
• 极化表面积: 81.34 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -0.81
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6