N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 561036
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c2c([nH]c1CNC(=O)C1CN(C(=O)C1)CCN(C)C)ccc(c2C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1nc2c([nH]1)ccc(c2C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12-5-6-15-18(13(12)2)22-16(21-15)10-20-19(26)14-9-17(25)24(11-14)8-7-23(3)4/h5-6,14H,7-11H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: QTVBCKLUAXDKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.24149
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7314603
• LogD (pH = 7.4): -0.5409075
• Log P: 0.5688372
• 摩尔折射率: 100.911 cm^3
• 极化性: 39.79685 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6