(2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide

• ChemBase编号: 719613
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c([nH]c2c1cc(c(c2)C)C)CNC(=O)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)NCc1[nH]c2c(n1)cc(c(c2)C)C)N)C
• InChI: InChI=1S/C16H24N4O/c1-9(2)5-12(17)16(21)18-8-15-19-13-6-10(3)11(4)7-14(13)20-15/h6-7,9,12H,5,8,17H2,1-4H3,(H,18,21)(H,19,20)/t12-/m1/s1
• InChIKey: ZDNSRSPEFJOYNH-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide
• IUPAC传统名: (2R)-2-amino-N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-methylpentanamide
• 别名: N~1~-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-D-leucinamide

理论计算性质

JChem

• Acid pKa: 11.945841
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.8551165
• LogD (pH = 7.4): 1.1286101
• Log P: 2.2028728
• 摩尔折射率: 83.8223 cm^3
• 极化性: 33.808533 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -3.48
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 5