N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 516826
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(c2ncccc2)ccn1)N(CCn1c(ncc1)C)C
• Canonical SMILES: CN(c1nccc(n1)c1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C16H18N6/c1-13-17-9-10-22(13)12-11-21(2)16-19-8-6-15(20-16)14-5-3-4-7-18-14/h3-10H,11-12H2,1-2H3
• InChIKey: UWPHNHCRQBLJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0542264
• LogD (pH = 7.4): 1.8264397
• Log P: 2.0678105
• 摩尔折射率: 85.7134 cm^3
• 极化性: 33.361217 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.36
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5