1,3-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 439773
• 分子式: C12H16N6S3
• 平均质量: 340.49064
• 单一同位素质量: 340.05985754
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C12H16N6S3/c1-7-9-10(18(3)17-7)14-11(21-9)13-5-4-6-19-12-16-15-8(2)20-12/h4-6H2,1-3H3,(H,13,14)
• InChIKey: HBKZEUDPYSPJIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.12024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8086799
• LogD (pH = 7.4): 1.8092167
• Log P: 1.8092235
• 摩尔折射率: 101.5005 cm^3
• 极化性: 33.373104 Å^3
• 极化表面积: 68.52 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: 2.86
• LOG S: -4.12
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6