2-hydroxy-2-(4-methoxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 705837
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)C(c1ccc(cc1)OC)O)CC2)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCc2c(C1)nc(nc2N1CCCC1)C)O
• InChI: InChI=1S/C21H26N4O3/c1-14-22-18-13-25(12-9-17(18)20(23-14)24-10-3-4-11-24)21(27)19(26)15-5-7-16(28-2)8-6-15/h5-8,19,26H,3-4,9-13H2,1-2H3
• InChIKey: VXRJEJLHVVOKOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 1-(4-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.456201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9209074
• LogD (pH = 7.4): 2.093924
• Log P: 2.0966506
• 摩尔折射率: 107.7544 cm^3
• 极化性: 40.498856 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.21
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4