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

• ChemBase编号: 360777
• 分子式: C16H22N6OS2
• 平均质量: 378.51548
• 单一同位素质量: 378.12965135
• SMILES: c12c(nc(nc1NCCCSc1sc(nn1)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCCSc1nnc(s1)C)C
• InChI: InChI=1S/C16H22N6OS2/c1-10-18-14-9-22(12(3)23)7-5-13(14)15(19-10)17-6-4-8-24-16-21-20-11(2)25-16/h4-9H2,1-3H3,(H,17,18,19)
• InChIKey: IIQUKBCZXAMLMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.058296 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 19.901714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.79204553
• LogD (pH = 7.4): 1.0056838
• Log P: 1.0092248
• 摩尔折射率: 104.463 cm^3

Provided by Chembridge

• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44