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

• ChemBase编号: 569817
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c1(nc(ccn1)C)NCC1(N(C)C)CCOCC1
• Canonical SMILES: Cc1ccnc(n1)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C13H22N4O/c1-11-4-7-14-12(16-11)15-10-13(17(2)3)5-8-18-9-6-13/h4,7H,5-6,8-10H2,1-3H3,(H,14,15,16)
• InChIKey: UBZYKANTQDGHJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.15068
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0919228
• LogD (pH = 7.4): -1.6617417
• Log P: 0.2362691
• 摩尔折射率: 73.8378 cm^3
• 极化性: 27.66472 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: 0.97
• LOG S: -0.85
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4