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

• ChemBase编号: 575258
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)C1(Oc3c(c(c(c(c3C)C)O)C)CC1)C)CC2
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)C1(C)CCc2c(O1)c(C)c(c(c2C)O)C
• InChI: InChI=1S/C22H27N3O4/c1-11-12(2)19-15(13(3)18(11)26)6-8-22(5,29-19)21(28)25-9-7-16-17(10-25)23-14(4)24-20(16)27/h26H,6-10H2,1-5H3,(H,23,24,27)
• InChIKey: OYSNRKBUIOYLFW-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)-2-methyl-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)-2-methyl-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]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.206278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3864388
• LogD (pH = 7.4): 2.3805299
• Log P: 2.386519
• 摩尔折射率: 110.7718 cm^3
• 极化性: 41.58658 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: 2.87
• LOG S: -3.97
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 1