2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 562755
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(CC(=O)N(CCN2CCCCCC2)C(C)C)c(nc(nc1C)N)C
• Canonical SMILES: CC(N(C(=O)Cc1c(C)nc(nc1C)N)CCN1CCCCCC1)C
• InChI: InChI=1S/C19H33N5O/c1-14(2)24(12-11-23-9-7-5-6-8-10-23)18(25)13-17-15(3)21-19(20)22-16(17)4/h14H,5-13H2,1-4H3,(H2,20,21,22)
• InChIKey: NMPQPYJVRFKZAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(azepan-1-yl)ethyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(azepan-1-yl)ethyl]-N-isopropylacetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-(2-azepan-1-ylethyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8595319
• LogD (pH = 7.4): -0.14345166
• Log P: 1.5274559
• 摩尔折射率: 103.4044 cm^3
• 极化性: 39.149033 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.02
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6