2-(pyridin-3-yl)-7-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 832224
• 分子式: C16H15N7O2S
• 平均质量: 369.401
• 单一同位素质量: 369.10079376
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CSc1nc[nH]n1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CSc1n[nH]cn1
• InChI: InChI=1S/C16H15N7O2S/c24-13(8-26-16-18-9-19-22-16)23-5-3-11-12(7-23)20-14(21-15(11)25)10-2-1-4-17-6-10/h1-2,4,6,9H,3,5,7-8H2,(H,18,19,22)(H,20,21,25)
• InChIKey: CMPDORZPMJQRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-7-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-3-yl)-7-[2-(1H-1,2,4-triazol-3-ylsulfanyl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-3-yl-7-[(1H-1,2,4-triazol-3-ylthio)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.701936
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.57382476
• LogD (pH = 7.4): -0.5916913
• Log P: -0.57185227
• 摩尔折射率: 99.0625 cm^3
• 极化性: 36.12084 Å^3
• 极化表面积: 116.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.44
• 极化表面积: 120.52 Å^2
• 可自由旋转的化学键: 4