N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethylpyrimidin-4-amine

• ChemBase编号: 415411
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(c(ncnc1C)NCC1(N(C)C)CCOCC1)C
• Canonical SMILES: CN(C1(CCOCC1)CNc1ncnc(c1C)C)C
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)16-10-17-13(11)15-9-14(18(3)4)5-7-19-8-6-14/h10H,5-9H2,1-4H3,(H,15,16,17)
• InChIKey: PREQXJXNAZPNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-{[4-(dimethylamino)oxan-4-yl]methyl}-5,6-dimethylpyrimidin-4-amine
• 别名: N-{[4-(dimethylamino)tetrahydro-2H-pyran-4-yl]methyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.81757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1956398
• LogD (pH = 7.4): -1.3514531
• Log P: 0.665362
• 摩尔折射率: 79.2465 cm^3
• 极化性: 29.42503 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 1.46
• LOG S: -0.84
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4