N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 486562
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NCc1nc(cc(n1)C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H25N5O/c1-5-16(20(26)21-12-18-22-13(3)11-14(4)23-18)25-17-10-8-7-9-15(17)24-19(25)6-2/h7-11,16H,5-6,12H2,1-4H3,(H,21,26)
• InChIKey: ANMMHZPYSMRTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2-ethyl-1H-benzimidazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.857767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5006976
• LogD (pH = 7.4): 3.0303
• Log P: 3.0450046
• 摩尔折射率: 100.7248 cm^3
• 极化性: 39.998653 Å^3
• 极化表面积: 72.7 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: 3.37
• LOG S: -4.64
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6