2-[(4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase编号: 452135
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c2c([nH]c1CNC(=O)C(NC1=NCCN1)C)ccc(c2C)C
• Canonical SMILES: O=C(C(NC1=NCCN1)C)NCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C16H22N6O/c1-9-4-5-12-14(10(9)2)22-13(21-12)8-19-15(23)11(3)20-16-17-6-7-18-16/h4-5,11H,6-8H2,1-3H3,(H,19,23)(H,21,22)(H2,17,18,20)
• InChIKey: QIYUPPVRRTZQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,5-dihydro-1H-imidazol-2-yl)amino]-N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC传统名: 2-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• 别名: N~2~-(4,5-dihydro-1H-imidazol-2-yl)-N~1~-[(4,5-dimethyl-1H-benzimidazol-2-yl)methyl]alaninamide

理论计算性质

JChem

• Acid pKa: 12.2279
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.8827324
• LogD (pH = 7.4): -1.3602308
• Log P: 0.8421595
• 摩尔折射率: 88.1507 cm^3
• 极化性: 34.535645 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.43
• LOG S: -1.86
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 5