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

• ChemBase编号: 378194
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-2-10-25-13-15(11-18(25)26)22-20-16-8-9-21-12-17(16)23-19(24-20)14-6-4-3-5-7-14/h3-7,15,21H,2,8-13H2,1H3,(H,22,23,24)
• InChIKey: KHLTXMMQBKEYQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.525572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.13514155
• LogD (pH = 7.4): 1.6203461
• Log P: 2.4204717
• 摩尔折射率: 114.0495 cm^3
• 极化性: 39.561836 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.46
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5