N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase编号: 416261
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(cc(n1)C)C)NCC1CN(CCC1)CCOC
• Canonical SMILES: COCCN1CCCC(C1)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-12-9-13(2)18-15(17-12)16-10-14-5-4-6-19(11-14)7-8-20-3/h9,14H,4-8,10-11H2,1-3H3,(H,16,17,18)
• InChIKey: NHZSDBUWNHSRHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• 别名: N-{[1-(2-methoxyethyl)piperidin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.037825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2238567
• LogD (pH = 7.4): -0.41596508
• Log P: 0.94602805
• 摩尔折射率: 83.2589 cm^3
• 极化性: 31.268429 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.12
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6