2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide

• ChemBase编号: 630872
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(c(c(ncn1)C)C)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)Nc1ncnc(c1C)C
• InChI: InChI=1S/C12H20N4O/c1-4-5-6-10(11(13)17)16-12-8(2)9(3)14-7-15-12/h7,10H,4-6H2,1-3H3,(H2,13,17)(H,14,15,16)
• InChIKey: LTHSDQOPZRPOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide
• IUPAC传统名: 2-[(5,6-dimethylpyrimidin-4-yl)amino]hexanamide
• 别名: N~2~-(5,6-dimethylpyrimidin-4-yl)norleucinamide

理论计算性质

JChem

• Acid pKa: 15.5444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93004894
• LogD (pH = 7.4): 1.4019446
• Log P: 1.4132273
• 摩尔折射率: 68.989 cm^3
• 极化性: 25.467987 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.75
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 6