N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide

• ChemBase编号: 733095
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c1(nc(cc(n1)C)C)CNC(=O)C(Oc1cc2c(cc1)cccc2)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)cccc2)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H21N3O2/c1-13-10-14(2)23-19(22-13)12-21-20(24)15(3)25-18-9-8-16-6-4-5-7-17(16)11-18/h4-11,15H,12H2,1-3H3,(H,21,24)
• InChIKey: RJJZUZSQMWSCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(naphthalen-2-yloxy)propanamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2-naphthyloxy)propanamide

理论计算性质

JChem

• Acid pKa: 12.591574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9372346
• LogD (pH = 7.4): 2.9375308
• Log P: 2.9375372
• 摩尔折射率: 96.2394 cm^3
• 极化性: 38.424133 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -4.7
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5