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

• ChemBase编号: 399919
• 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)c1ncccc1)CN(C(=O)c1cnc(cc1)N)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C18H16N6O2/c19-15-5-4-11(9-21-15)18(26)24-8-6-12-14(10-24)22-16(23-17(12)25)13-3-1-2-7-20-13/h1-5,7,9H,6,8,10H2,(H2,19,21)(H,22,23,25)
• InChIKey: GWMOOBIKCVWZCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.25681472
• LogD (pH = 7.4): -0.09393879
• Log P: -0.07187681
• 摩尔折射率: 97.0051 cm^3
• 极化性: 35.255035 Å^3
• 极化表面积: 113.57 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.32
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2