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

• ChemBase编号: 387109
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)c1c(cco1)C)CC2
• Canonical SMILES: Cc1ccoc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H16N4O3/c1-11-5-8-25-15(11)18(24)22-7-4-13-14(10-22)20-16(21-17(13)23)12-3-2-6-19-9-12/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,20,21,23)
• InChIKey: KMPUDOOWMKMKOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56623256
• LogD (pH = 7.4): 0.5574096
• Log P: 0.56808174
• 摩尔折射率: 91.9522 cm^3
• 极化性: 33.657967 Å^3
• 极化表面积: 87.8 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: 1
• Log P: 1.51
• LOG S: -2.94
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 2