7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 790976
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2Cc3c(c(=O)[nH]c(n3)C)CC2)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: Cc1nc2CN(CCc2c(=O)[nH]1)C(=O)c1cc(cc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-11(2)14-8-16(12(3)4)19(25)17(9-14)21(27)24-7-6-15-18(10-24)22-13(5)23-20(15)26/h8-9,11-12,25H,6-7,10H2,1-5H3,(H,22,23,26)
• InChIKey: UUNXQGWTOUJJDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-hydroxy-3,5-bis(propan-2-yl)benzoyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-hydroxy-3,5-diisopropylbenzoyl)-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.768309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1941333
• LogD (pH = 7.4): 3.176804
• Log P: 3.1943648
• 摩尔折射率: 106.369 cm^3
• 极化性: 39.63667 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.95
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3