N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide

• ChemBase编号: 185744
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: C1(C(C1C(=O)Nc1nc(cc(n1)C)C)C=C(C)C)(C)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)Nc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H23N3O/c1-9(2)7-12-13(16(12,5)6)14(20)19-15-17-10(3)8-11(4)18-15/h7-8,12-13H,1-6H3,(H,17,18,19,20)
• InChIKey: NELGTHOYYHGRPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-(4,6-dimethylpyrimidin-2-yl)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide

登记号

• PubChem SID: 164241654
• PubChem CID: 3301394

理论计算性质

• Acid pKa: 11.97554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6529257
• LogD (pH = 7.4): 2.6534133
• Log P: 2.6534307
• 摩尔折射率: 82.2864 cm^3
• 极化性: 30.713425 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Tautomers, Stereoisomer
• 分类: Derivatives & analogs of Natural Compounds