6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 441407
• 分子式: C14H19N7
• 平均质量: 285.34756
• 单一同位素质量: 285.17019364
• SMILES: n1c(nc(cc1NC1CN(c2ncccn2)CCC1)C)N
• Canonical SMILES: Cc1cc(NC2CCCN(C2)c2ncccn2)nc(n1)N
• InChI: InChI=1S/C14H19N7/c1-10-8-12(20-13(15)18-10)19-11-4-2-7-21(9-11)14-16-5-3-6-17-14/h3,5-6,8,11H,2,4,7,9H2,1H3,(H3,15,18,19,20)
• InChIKey: HWFHUHKLNKEFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-methyl-N4-[1-(pyrimidin-2-yl)piperidin-3-yl]pyrimidine-2,4-diamine
• 别名: 6-methyl-N~4~-[1-(2-pyrimidinyl)-3-piperidinyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 17.041239
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.630486
• LogD (pH = 7.4): 0.45977753
• Log P: 1.2288063
• 摩尔折射率: 84.8066 cm^3
• 极化性: 30.015835 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.22
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 3