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

• ChemBase编号: 683437
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)c1ncc(nc1)C)CC2
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C18H16N6O2/c1-11-8-21-14(9-20-11)18(26)24-7-4-13-15(10-24)22-16(23-17(13)25)12-2-5-19-6-3-12/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,22,23,25)
• InChIKey: QYVSFEZOWVKITN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methylpyrazine-2-carbonyl)-2-(pyridin-4-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-methylpyrazine-2-carbonyl)-2-(pyridin-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(5-methylpyrazin-2-yl)carbonyl]-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: 8.994253
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92863894
• LogD (pH = 7.4): -0.9334288
• Log P: -0.92371064
• 摩尔折射率: 94.4258 cm^3
• 极化性: 34.99765 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.04
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 2