3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 739755
• 分子式: C17H27N7O3
• 平均质量: 377.44138
• 单一同位素质量: 377.21753776
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)CN1C(=O)CNC1=O)CN(C)C
• InChI: InChI=1S/C17H27N7O3/c1-4-23-13(10-21(2)3)19-20-16(23)12-5-7-22(8-6-12)15(26)11-24-14(25)9-18-17(24)27/h12H,4-11H2,1-3H3,(H,18,27)
• InChIKey: JNIBCXCPSZZLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.844552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2338521
• LogD (pH = 7.4): -2.2500868
• Log P: -2.199259
• 摩尔折射率: 100.5659 cm^3
• 极化性: 37.605152 Å^3
• 极化表面积: 103.67 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: 6
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.24
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 6