N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 601034
• 分子式: C14H15N7S
• 平均质量: 313.3808
• 单一同位素质量: 313.11096452
• SMILES: c1(nc(cc(n1)C)NCCc1sc(nn1)N)c1cnccc1
• Canonical SMILES: Cc1cc(NCCc2nnc(s2)N)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7S/c1-9-7-11(17-6-4-12-20-21-14(15)22-12)19-13(18-9)10-3-2-5-16-8-10/h2-3,5,7-8H,4,6H2,1H3,(H2,15,21)(H,17,18,19)
• InChIKey: QUQSPMGMZYQKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973695
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5266757
• LogD (pH = 7.4): 1.0537059
• Log P: 1.0671211
• 摩尔折射率: 99.2192 cm^3
• 极化性: 32.080997 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.41
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5