2-amino-N-(2-methoxyethyl)-6-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-4-carboxamide

• ChemBase编号: 515119
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nc(nc(c1)C)N)C(=O)N(CC#Cc1ccccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(C)nc(n1)N)CC#Cc1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-14-13-16(21-18(19)20-14)17(23)22(11-12-24-2)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,13H,10-12H2,1-2H3,(H2,19,20,21)
• InChIKey: SQFSEIGYHWGHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2-methoxyethyl)-6-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-(2-methoxyethyl)-6-methyl-N-(3-phenylprop-2-yn-1-yl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-(2-methoxyethyl)-6-methyl-N-(3-phenyl-2-propyn-1-yl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.17466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8652047
• LogD (pH = 7.4): 1.8661381
• Log P: 1.86615
• 摩尔折射率: 91.748 cm^3
• 极化性: 34.517963 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.5
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 7