1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 591744
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(c2c3c(cnc2C)CNCC3)no1)C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C17H20N6O3/c1-9-14(11-4-5-18-7-10(11)8-19-9)15-20-13(26-21-15)6-12-16(24)23(3)17(25)22(12)2/h8,12,18H,4-7H2,1-3H3
• InChIKey: XFRCSTIITVVGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 13.520886
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9673858
• LogD (pH = 7.4): -1.4070549
• Log P: 0.13893694
• 摩尔折射率: 104.2432 cm^3
• 极化性: 35.63094 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.52
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 3