1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione

• ChemBase编号: 788405
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C17H26N6O3/c1-20(2)9-10-22-8-5-18-16(22)13-3-6-21(7-4-13)15(25)12-23-11-14(24)19-17(23)26/h5,8,13H,3-4,6-7,9-12H2,1-2H3,(H,19,24,26)
• InChIKey: MHDIIQUHDQZHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
• 别名: 1-[2-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-1-piperidinyl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.696298
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0875196
• LogD (pH = 7.4): -3.1249459
• Log P: -1.9443139
• 摩尔折射率: 95.7505 cm^3
• 极化性: 36.61532 Å^3
• 极化表面积: 90.78 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: 5
• 质子供体: 1
• Log P: -1.21
• LOG S: -2.12
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 6