4-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrimidin-2-amine

• ChemBase编号: 603670
• 分子式: C11H15N5S2
• 平均质量: 281.4003
• 单一同位素质量: 281.07688751
• SMILES: s1c(nnc1C)SCCCNc1nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C11H15N5S2/c1-8-4-6-13-10(14-8)12-5-3-7-17-11-16-15-9(2)18-11/h4,6H,3,5,7H2,1-2H3,(H,12,13,14)
• InChIKey: YKVVTNBJASBSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.037453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2731376
• LogD (pH = 7.4): 1.3007855
• Log P: 1.3011503
• 摩尔折射率: 78.4613 cm^3
• 极化性: 28.35302 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.28
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6