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

• ChemBase编号: 614099
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(Nc2nc(nc3c2CCNC3)C)C1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CC(CC1=O)Nc1nc(C)nc2c1CCNC2
• InChI: InChI=1S/C19H23N5O2/c1-12-21-15-10-20-8-7-14(15)19(22-12)23-13-9-18(25)24(11-13)16-5-3-4-6-17(16)26-2/h3-6,13,20H,7-11H2,1-2H3,(H,21,22,23)
• InChIKey: AXGMRMPODKKPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-({2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[(2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.417671
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1503335
• LogD (pH = 7.4): 0.58703536
• Log P: 1.1896307
• 摩尔折射率: 100.231 cm^3
• 极化性: 37.636322 Å^3
• 极化表面积: 79.38 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: 2
• Log P: 0.92
• LOG S: -2.56
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4