N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrimidin-2-amine

• ChemBase编号: 784777
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(ncc(cn1)CC)NCC1(N(C)C)CCOCC1
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-12-9-15-13(16-10-12)17-11-14(18(2)3)5-7-19-8-6-14/h9-10H,4-8,11H2,1-3H3,(H,15,16,17)
• InChIKey: LIBFZUPBGANNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5-ethylpyrimidin-2-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.584634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2684095
• LogD (pH = 7.4): -0.85097283
• Log P: 1.062889
• 摩尔折射率: 78.8885 cm^3
• 极化性: 29.505438 Å^3
• 极化表面积: 50.28 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: 1.5
• LOG S: -1.4
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5