4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

• ChemBase编号: 467026
• 分子式: C15H21N7
• 平均质量: 299.37414
• 单一同位素质量: 299.18584371
• SMILES: c1(nc(nc(c1C)C)N)N1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)c1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H21N7/c1-9-10(2)19-15(17)21-13(9)22-7-4-11(5-8-22)12-3-6-18-14(16)20-12/h3,6,11H,4-5,7-8H2,1-2H3,(H2,16,18,20)(H2,17,19,21)
• InChIKey: YTCXLVGIJIRUKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine
• 别名: 4-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-5,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.716724
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.22763862
• LogD (pH = 7.4): 1.0467304
• Log P: 1.5743105
• 摩尔折射率: 89.4419 cm^3
• 极化性: 31.700142 Å^3
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.12
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 2