(2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide

• ChemBase编号: 653020
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: C(=O)(N(Cc1c(cncc1)C)C)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N(Cc1ccncc1C)C)N)C
• InChI: InChI=1S/C14H23N3O/c1-10(2)7-13(15)14(18)17(4)9-12-5-6-16-8-11(12)3/h5-6,8,10,13H,7,9,15H2,1-4H3/t13-/m1/s1
• InChIKey: LKFVSTMSNMFUSA-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide
• IUPAC传统名: (2R)-2-amino-N,4-dimethyl-N-[(3-methylpyridin-4-yl)methyl]pentanamide
• 别名: N~1~-methyl-N~1~-[(3-methylpyridin-4-yl)methyl]-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6148727
• LogD (pH = 7.4): 0.27055162
• Log P: 1.3360305
• 摩尔折射率: 73.2834 cm^3
• 极化性: 28.658798 Å^3
• 极化表面积: 59.22 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: 1
• Log P: 1.05
• LOG S: -0.62
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 5