1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 650027
• 分子式: C17H16N6OS2
• 平均质量: 384.47854
• 单一同位素质量: 384.08270116
• SMILES: c12c(nc(nc1c1ccccc1)N)CN(C2)C(=O)CSc1sc(nn1)C
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1ccccc1)C(=O)CSc1nnc(s1)C
• InChI: InChI=1S/C17H16N6OS2/c1-10-21-22-17(26-10)25-9-14(24)23-7-12-13(8-23)19-16(18)20-15(12)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H2,18,19,20)
• InChIKey: MVSUSSGWEKIMSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-amino-4-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{2-amino-4-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 6-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-4-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.350243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5060085
• LogD (pH = 7.4): 1.5074619
• Log P: 1.5074804
• 摩尔折射率: 104.6298 cm^3
• 极化性: 39.826225 Å^3

Provided by Chembridge

• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.71