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

• ChemBase编号: 566186
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C19H24N6O/c1-2-8-25-12-14(9-17(25)26)22-19-15-5-7-21-11-16(15)23-18(24-19)13-4-3-6-20-10-13/h3-4,6,10,14,21H,2,5,7-9,11-12H2,1H3,(H,22,23,24)
• InChIKey: SXEUEDAJINHPOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.469778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3692921
• LogD (pH = 7.4): 0.39417323
• Log P: 1.1867045
• 摩尔折射率: 111.8926 cm^3
• 极化性: 38.665974 Å^3
• 极化表面积: 83.04 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: 5
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.87
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5