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

• ChemBase编号: 696522
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1cscc1)CC2
• Canonical SMILES: O=C(c1cscc1)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C17H14N4O2S/c22-16-13-3-7-21(17(23)12-4-8-24-10-12)9-14(13)19-15(20-16)11-1-5-18-6-2-11/h1-2,4-6,8,10H,3,7,9H2,(H,19,20,22)
• InChIKey: YCPOMSBJPXWHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76992863
• LogD (pH = 7.4): 0.7651375
• Log P: 0.7748557
• 摩尔折射率: 91.6259 cm^3
• 极化性: 33.682365 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2