N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

• ChemBase编号: 534824
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(nc(cc1N)O)CCNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: Nc1nc(CCNC(=O)C(c2ccccc2C)N(C)C)nc(c1)O
• InChI: InChI=1S/C17H23N5O2/c1-11-6-4-5-7-12(11)16(22(2)3)17(24)19-9-8-14-20-13(18)10-15(23)21-14/h4-7,10,16H,8-9H2,1-3H3,(H,19,24)(H3,18,20,21,23)
• InChIKey: YTRLIZBHOYEMDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide
• 别名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.071805
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.29410544
• LogD (pH = 7.4): 1.8932434
• Log P: 2.1966665
• 摩尔折射率: 94.986 cm^3
• 极化性: 35.424213 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.13
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6