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

• ChemBase编号: 843953
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nc(nc2c1CCN(C2)C(=O)C)N(C)C
• InChI: InChI=1S/C18H28N6O2/c1-5-7-24-10-13(9-16(24)26)19-17-14-6-8-23(12(2)25)11-15(14)20-18(21-17)22(3)4/h13H,5-11H2,1-4H3,(H,19,20,21)
• InChIKey: RVONTTCAICAVTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-acetyl-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-propylpyrrolidin-2-one
• IUPAC传统名: 4-{[7-acetyl-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}-1-propylpyrrolidin-2-one
• 别名: 4-{[7-acetyl-2-(dimethylamino)-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: 18.106085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2442626
• LogD (pH = 7.4): 0.30181333
• Log P: 0.31643054
• 摩尔折射率: 102.5789 cm^3
• 极化性: 37.588757 Å^3
• 极化表面积: 81.67 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: 1
• Log P: 1.29
• LOG S: -2.93
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5