N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 822493
• 分子式: C16H19N7S
• 平均质量: 341.43396
• 单一同位素质量: 341.14226464
• SMILES: s1c(nnc1CCCNc1nc(c2c(nc(cc2)C)C)ccn1)N
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCCc1nnc(s1)N
• InChI: InChI=1S/C16H19N7S/c1-10-5-6-12(11(2)20-10)13-7-9-19-16(21-13)18-8-3-4-14-22-23-15(17)24-14/h5-7,9H,3-4,8H2,1-2H3,(H2,17,23)(H,18,19,21)
• InChIKey: ABBSVPZDZUZGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.968425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.74229
• LogD (pH = 7.4): 1.2216978
• Log P: 1.2331269
• 摩尔折射率: 97.5513 cm^3
• 极化性: 36.34339 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.18
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 6