3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide

• ChemBase编号: 647722
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(nc(nc(c1C)CC)N)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C12H21N5O/c1-5-9-8(2)11(16-12(13)15-9)17(4)7-6-10(18)14-3/h5-7H2,1-4H3,(H,14,18)(H2,13,15,16)
• InChIKey: ZXFNNJIXIAUHDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide
• IUPAC传统名: 3-[(2-amino-6-ethyl-5-methylpyrimidin-4-yl)(methyl)amino]-N-methylpropanamide
• 别名: N~3~-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.689409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65273
• LogD (pH = 7.4): 0.646922
• Log P: 1.0791538
• 摩尔折射率: 73.8733 cm^3
• 极化性: 26.617407 Å^3
• 极化表面积: 84.14 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: 0.88
• LOG S: -1.55
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5