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

• ChemBase编号: 794305
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1c(nc2c(c1NCCCN1C(=O)CCC1)CCNC2)c1ccccc1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c26-18-8-4-12-25(18)13-5-10-22-20-16-9-11-21-14-17(16)23-19(24-20)15-6-2-1-3-7-15/h1-3,6-7,21H,4-5,8-14H2,(H,22,23,24)
• InChIKey: HYDCFBCSTOAAFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.692758
• LogD (pH = 7.4): 1.0627836
• Log P: 1.8641232
• 摩尔折射率: 114.7271 cm^3
• 极化性: 39.56194 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.27
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6