1-[2-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 769042
• 分子式: C15H20N6OS2
• 平均质量: 364.4889
• 单一同位素质量: 364.11400129
• SMILES: c12c(nc(nc1NCCSc1sc(nn1)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C15H20N6OS2/c1-9-17-13-8-21(11(3)22)6-4-12(13)14(18-9)16-5-7-23-15-20-19-10(2)24-15/h4-8H2,1-3H3,(H,16,17,18)
• InChIKey: QEUJQBFPEZODOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-methyl-4-({2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}amino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.738554
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5758361
• LogD (pH = 7.4): 0.786746
• Log P: 0.7902297
• 摩尔折射率: 99.7516 cm^3
• 极化性: 36.22783 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.04
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5