5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine

• ChemBase编号: 538625
• 分子式: C12H18N6S2
• 平均质量: 310.44152
• 单一同位素质量: 310.10343661
• SMILES: n1c(c(c(nc1N)C)C)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C12H18N6S2/c1-7-8(2)15-11(13)16-10(7)14-5-4-6-19-12-18-17-9(3)20-12/h4-6H2,1-3H3,(H3,13,14,15,16)
• InChIKey: IMIVVLILHUJWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5,6-dimethyl-N4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• 别名: 5,6-dimethyl-N~4~-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-2,4-diamine

理论计算性质

Provided by Chembridge

• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.82976
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2331393
• LogD (pH = 7.4): 0.97080594
• Log P: 1.5801034
• 摩尔折射率: 88.5164 cm^3
• 极化性: 31.263994 Å^3
• 极化表面积: 89.61 Å^2