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

• ChemBase编号: 835806
• 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)c1ccncc1)CN(C(=O)c1c(nccc1)OC)CC2
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccncc1
• InChI: InChI=1S/C19H17N5O3/c1-27-18-14(3-2-7-21-18)19(26)24-10-6-13-15(11-24)22-16(23-17(13)25)12-4-8-20-9-5-12/h2-5,7-9H,6,10-11H2,1H3,(H,22,23,25)
• InChIKey: WUGLDOLOEKUOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxypyridine-3-carbonyl)-2-(pyridin-4-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-4-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methoxypyridin-3-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): 0.20853719
• LogD (pH = 7.4): 0.20380858
• Log P: 0.21352756
• 摩尔折射率: 99.1399 cm^3
• 极化性: 36.641724 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: 0.68
• LOG S: -2.43
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 3