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

• ChemBase编号: 574192
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: c1(nc(nc(c1)CN)C)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(CN)nc(n1)C
• InChI: InChI=1S/C14H23N5O2/c1-3-21-14(20)19-6-4-11(5-7-19)18-13-8-12(9-15)16-10(2)17-13/h8,11H,3-7,9,15H2,1-2H3,(H,16,17,18)
• InChIKey: UJMABTSRTVJGLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.798037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.450283
• LogD (pH = 7.4): -0.7659991
• Log P: 0.3332742
• 摩尔折射率: 81.8997 cm^3
• 极化性: 30.736261 Å^3
• 极化表面积: 93.37 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: 0.11
• LOG S: -1.74
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5