7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 445075
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c12OC(C(=O)N3Cc4c(c(=O)[nH]cn4)CC3)(CCc1c(c(c(c2C)C)O)C)C
• Canonical SMILES: Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C21H25N3O4/c1-11-12(2)18-14(13(3)17(11)25)5-7-21(4,28-18)20(27)24-8-6-15-16(9-24)22-10-23-19(15)26/h10,25H,5-9H2,1-4H3,(H,22,23,26)
• InChIKey: VZZKNWWYOOUIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.343159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.337756
• LogD (pH = 7.4): 2.333433
• Log P: 2.3378203
• 摩尔折射率: 106.2813 cm^3
• 极化性: 39.75129 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.93
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 1