N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 774912
• 分子式: C12H18N6S
• 平均质量: 278.37652
• 单一同位素质量: 278.13136561
• SMILES: n1c(nc(cc1NCCc1nnc(s1)C)C(C)C)N
• Canonical SMILES: Nc1nc(NCCc2nnc(s2)C)cc(n1)C(C)C
• InChI: InChI=1S/C12H18N6S/c1-7(2)9-6-10(16-12(13)15-9)14-5-4-11-18-17-8(3)19-11/h6-7H,4-5H2,1-3H3,(H3,13,14,15,16)
• InChIKey: MDESGZKIZJRLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.99822
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5133959
• LogD (pH = 7.4): 0.73203856
• Log P: 1.2744865
• 摩尔折射率: 80.0798 cm^3
• 极化性: 28.174364 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -2.01
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 5