N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine

• ChemBase编号: 677600
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nc(cc(n1)C)C)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H22N4O/c1-10-8-17-14(13(4)15(10)21-6)9-20(5)16-18-11(2)7-12(3)19-16/h7-8H,9H2,1-6H3
• InChIKey: SKJJYQWCFCPLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine
• IUPAC传统名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine
• 别名: N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N,4,6-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4962777
• LogD (pH = 7.4): 2.4982755
• Log P: 2.5567498
• 摩尔折射率: 84.759 cm^3
• 极化性: 31.627245 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.05
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4