2-(ethylamino)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 314840
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(C(=O)NCc2ncc(nc2)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H16N6O/c1-3-14-13-18-5-10(6-19-13)12(20)17-8-11-7-15-9(2)4-16-11/h4-7H,3,8H2,1-2H3,(H,17,20)(H,14,18,19)
• InChIKey: RVXBWXCRHFPDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(5-methyl-2-pyrazinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.523919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8657104
• LogD (pH = 7.4): -0.8656074
• Log P: -0.8656058
• 摩尔折射率: 75.9539 cm^3
• 极化性: 27.640265 Å^3
• 极化表面积: 92.69 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: -0.56
• LOG S: -2.02
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5