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

• ChemBase编号: 325879
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(nc(nc1NCCSc1ncccc1)C)CN(C(=O)C)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCSc1ccccn1)C
• InChI: InChI=1S/C17H21N5OS/c1-12-20-15-11-22(13(2)23)9-6-14(15)17(21-12)19-8-10-24-16-5-3-4-7-18-16/h3-5,7H,6,8-11H2,1-2H3,(H,19,20,21)
• InChIKey: LZQDWVAUZFYPNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(pyridin-2-ylsulfanyl)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-(pyridin-2-ylsulfanyl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(pyridin-2-ylthio)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.740625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5396918
• LogD (pH = 7.4): 1.754485
• Log P: 1.7580184
• 摩尔折射率: 98.663 cm^3
• 极化性: 36.566883 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.0
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5