N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide

• ChemBase编号: 523583
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(nc(c1)CCC)C)NC(C(=O)N(C)C)C
• Canonical SMILES: CCCc1cc(nc(n1)C)NC(C(=O)N(C)C)C
• InChI: InChI=1S/C13H22N4O/c1-6-7-11-8-12(16-10(3)15-11)14-9(2)13(18)17(4)5/h8-9H,6-7H2,1-5H3,(H,14,15,16)
• InChIKey: BFXLJVWOLPZMFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide
• IUPAC传统名: N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide
• 别名: N,N-dimethyl-2-[(2-methyl-6-propylpyrimidin-4-yl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.771898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41806105
• LogD (pH = 7.4): 1.6330172
• Log P: 1.7355838
• 摩尔折射率: 73.8675 cm^3
• 极化性: 27.30513 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.19
• LOG S: -2.9
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5