N4-methyl-N2-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine

• ChemBase编号: 696636
• 分子式: C11H16N6S2
• 平均质量: 296.41494
• 单一同位素质量: 296.08778654
• SMILES: s1c(nnc1C)SCCCNc1nc(ccn1)NC
• Canonical SMILES: CNc1ccnc(n1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H16N6S2/c1-8-16-17-11(19-8)18-7-3-5-13-10-14-6-4-9(12-2)15-10/h4,6H,3,5,7H2,1-2H3,(H2,12,13,14,15)
• InChIKey: IBQSRIQOSFYRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.07579
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.064294256
• LogD (pH = 7.4): 1.0090624
• Log P: 1.2370158
• 摩尔折射率: 84.3771 cm^3
• 极化性: 29.581253 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.0
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 7