N-(2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)acetamide

• ChemBase编号: 530249
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: n1c(cc(nc1C)C(C)C)NCCNC(=O)C
• Canonical SMILES: CC(=O)NCCNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C12H20N4O/c1-8(2)11-7-12(16-9(3)15-11)14-6-5-13-10(4)17/h7-8H,5-6H2,1-4H3,(H,13,17)(H,14,15,16)
• InChIKey: FLMLIOZWDMAYGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]amino}ethyl)acetamide
• IUPAC传统名: N-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}acetamide
• 别名: N-{2-[(6-isopropyl-2-methylpyrimidin-4-yl)amino]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.542847
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.076953694
• LogD (pH = 7.4): 1.1089293
• Log P: 1.2024274
• 摩尔折射率: 69.0405 cm^3
• 极化性: 25.466862 Å^3
• 极化表面积: 66.91 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: 1.63
• LOG S: -2.31
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5