N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide

• ChemBase编号: 854223
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: c1(nc(cc(n1)C)C)CCNC(=O)CCNC(=O)c1ccc(cc1)F
• Canonical SMILES: O=C(NCCc1nc(C)cc(n1)C)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H21FN4O2/c1-12-11-13(2)23-16(22-12)7-9-20-17(24)8-10-21-18(25)14-3-5-15(19)6-4-14/h3-6,11H,7-10H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: ZPBUBRMOLDZXPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-[(4-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}-3-oxopropyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.344486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1492845
• LogD (pH = 7.4): 1.1500368
• Log P: 1.1500465
• 摩尔折射率: 92.4224 cm^3
• 极化性: 34.617226 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7