6-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 350955
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(ncnc(c1)OC)NC(Cc1ncccc1C)C
• Canonical SMILES: COc1ncnc(c1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C14H18N4O/c1-10-5-4-6-15-12(10)7-11(2)18-13-8-14(19-3)17-9-16-13/h4-6,8-9,11H,7H2,1-3H3,(H,16,17,18)
• InChIKey: WKMMIBSXFZJRPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.846308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7432729
• LogD (pH = 7.4): 2.2961755
• Log P: 2.309039
• 摩尔折射率: 76.0992 cm^3
• 极化性: 28.102034 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 2.81
• LOG S: -2.19
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5