2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-propylcyclopropyl)acetamide

• ChemBase编号: 314589
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NC1(CC1)CCC
• Canonical SMILES: CCCC1(CC1)NC(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C14H22N4O/c1-4-5-14(6-7-14)18-12(19)8-11-9(2)16-13(15)17-10(11)3/h4-8H2,1-3H3,(H,18,19)(H2,15,16,17)
• InChIKey: VTIVLBXNXHHSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-propylcyclopropyl)acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-propylcyclopropyl)acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(1-propylcyclopropyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.246685
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7588774
• LogD (pH = 7.4): 0.92740184
• Log P: 0.9300499
• 摩尔折射率: 75.5526 cm^3
• 极化性: 28.420883 Å^3
• 极化表面积: 80.9 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: 3
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.96
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5