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

• ChemBase编号: 864531
• 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)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C19H17N5O3/c1-27-16-10-12(5-8-21-16)19(26)24-9-6-13-15(11-24)22-17(23-18(13)25)14-4-2-3-7-20-14/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23,25)
• InChIKey: NIMHKOHJXOMHPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxypyridine-4-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-4-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-methoxyisonicotinoyl)-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: 8.691441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59848
• LogD (pH = 7.4): 0.5802425
• Log P: 0.5993779
• 摩尔折射率: 98.7679 cm^3
• 极化性: 36.644016 Å^3
• 极化表面积: 96.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.75
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 3