N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 355795
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(n(c2c1cc(CNC(=O)C1CN(C(=O)C1)CCN(C)C)cc2)C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1ccc2c(c1)nc(n2C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13-21-16-9-14(5-6-17(16)23(13)4)11-20-19(26)15-10-18(25)24(12-15)8-7-22(2)3/h5-6,9,15H,7-8,10-12H2,1-4H3,(H,20,26)
• InChIKey: WHQQESDCXDPEIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6981292
• LogD (pH = 7.4): -1.3057462
• Log P: -0.1844312
• 摩尔折射率: 100.839 cm^3
• 极化性: 39.791046 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.02
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6