N-[(4,6-dimethylpyridin-3-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 751428
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: n1c(cc(nc1C)C(C)C)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1cc(nc(n1)C)C(C)C
• InChI: InChI=1S/C16H22N4/c1-10(2)15-7-16(20-13(5)19-15)18-9-14-8-17-12(4)6-11(14)3/h6-8,10H,9H2,1-5H3,(H,18,19,20)
• InChIKey: IVTHBSYKVFXDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-2-methyl-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-6-isopropyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.228537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2569592
• LogD (pH = 7.4): 3.1942902
• Log P: 3.3166785
• 摩尔折射率: 83.7353 cm^3
• 极化性: 30.949984 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.71
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4