2-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 771850
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c(nc(nc1)N)C)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H18N6O/c1-8-6-9(2)19-12(18-8)4-5-16-13(21)11-7-17-14(15)20-10(11)3/h6-7H,4-5H2,1-3H3,(H,16,21)(H2,15,17,20)
• InChIKey: BHAFOMGLUOVOEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126917
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.08492327
• LogD (pH = 7.4): -0.082147464
• Log P: -0.082111925
• 摩尔折射率: 80.6053 cm^3
• 极化性: 29.327297 Å^3
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.61
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4