ethyl 3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}propanoate

• ChemBase编号: 377953
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c1(nc(cc(n1)C)NCCC(=O)OCC)c1cnccc1
• Canonical SMILES: CCOC(=O)CCNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H18N4O2/c1-3-21-14(20)6-8-17-13-9-11(2)18-15(19-13)12-5-4-7-16-10-12/h4-5,7,9-10H,3,6,8H2,1-2H3,(H,17,18,19)
• InChIKey: VPCNSUUALVPJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}propanoate
• IUPAC传统名: ethyl 3-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}propanoate
• 别名: ethyl 3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propanoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9895001
• LogD (pH = 7.4): 1.6763955
• Log P: 1.6986387
• 摩尔折射率: 91.377 cm^3
• 极化性: 30.791357 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.33
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7