5-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 832660
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1Cc2c(c(nc(n2)C)N(C)C)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H26N6O3/c1-5-7-24-17(26)13(21-18(24)27)9-15(25)23-8-6-12-14(10-23)19-11(2)20-16(12)22(3)4/h13H,5-10H2,1-4H3,(H,21,27)
• InChIKey: LFJQJBCWHZBSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.128528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49139768
• LogD (pH = 7.4): 0.68288296
• Log P: 0.68604845
• 摩尔折射率: 100.7911 cm^3
• 极化性: 37.6282 Å^3
• 极化表面积: 98.74 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: 1
• Log P: 0.02
• LOG S: -3.26
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5