7-[2-(methylsulfanyl)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 483455
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)CSC)CC2
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C15H16N4O2S/c1-22-9-13(20)19-7-4-11-12(8-19)17-14(18-15(11)21)10-2-5-16-6-3-10/h2-3,5-6H,4,7-9H2,1H3,(H,17,18,21)
• InChIKey: WNVLRJBSWAZKAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(methylsulfanyl)acetyl]-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(methylsulfanyl)acetyl]-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(methylthio)acetyl]-2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.994258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.25111383
• LogD (pH = 7.4): -0.25590417
• Log P: -0.24618609
• 摩尔折射率: 86.3298 cm^3
• 极化性: 32.367096 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3