6-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 720756
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(cc(n1)C)NCc1c(cncc1)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCc2ccncc2C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C17H23N5/c1-13-11-18-7-6-15(13)12-19-16-10-14(2)20-17(21-16)22-8-4-3-5-9-22/h6-7,10-11H,3-5,8-9,12H2,1-2H3,(H,19,20,21)
• InChIKey: VQPRJEMRRYEWQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(3-methylpyridin-4-yl)methyl]-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.474798
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8682416
• LogD (pH = 7.4): 2.4142685
• Log P: 2.9057593
• 摩尔折射率: 91.8346 cm^3
• 极化性: 33.35341 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -3.06
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4