4-(2,6-dimethylpyridin-3-yl)-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 690186
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1c(c2c(nc(cc2)C)C)ccnc1NCCC1COCC1
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCC1COCC1
• InChI: InChI=1S/C17H22N4O/c1-12-3-4-15(13(2)20-12)16-6-9-19-17(21-16)18-8-5-14-7-10-22-11-14/h3-4,6,9,14H,5,7-8,10-11H2,1-2H3,(H,18,19,21)
• InChIKey: ACLPRANQCGSIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[2-(tetrahydrofuran-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.768004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2104164
• LogD (pH = 7.4): 1.6898013
• Log P: 1.70123
• 摩尔折射率: 87.9459 cm^3
• 极化性: 34.281155 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: 1.84
• LOG S: -2.95
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5