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

• ChemBase编号: 344847
• 分子式: C12H15N5S2
• 平均质量: 293.411
• 单一同位素质量: 293.07688751
• SMILES: s1c(nnc1C)SCCNc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1nnc(s1)SCCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C12H15N5S2/c1-8-16-17-12(19-8)18-5-4-13-11-6-10(9-2-3-9)14-7-15-11/h6-7,9H,2-5H2,1H3,(H,13,14,15)
• InChIKey: CYQSXVKUZXBJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4014187
• LogD (pH = 7.4): 1.7730685
• Log P: 1.7807509
• 摩尔折射率: 81.5166 cm^3
• 极化性: 29.464006 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: 2.77
• LOG S: -2.51
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6