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

• ChemBase编号: 691659
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H17N5O3/c1-27-18-13(5-4-9-21-18)19(26)24-10-7-12-15(11-24)22-16(23-17(12)25)14-6-2-3-8-20-14/h2-6,8-9H,7,10-11H2,1H3,(H,22,23,25)
• InChIKey: WMLQLJQRLLGNSI-UHFFFAOYSA-N

名称和登记号

名称

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

Provided by Chembridge

• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.59

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.691441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5984412
• LogD (pH = 7.4): 0.58024204
• Log P: 0.5993779
• 摩尔折射率: 98.7679 cm^3
• 极化性: 36.646458 Å^3
• 极化表面积: 96.78 Å^2