N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]butanediamide

• ChemBase编号: 585708
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: N(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)(C(c1ncncc1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H21FN4O2/c1-12-4-5-14(19)16(10-12)22-17(24)6-7-18(25)23(3)13(2)15-8-9-20-11-21-15/h4-5,8-11,13H,6-7H2,1-3H3,(H,22,24)
• InChIKey: ISWMGYHBHUWXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]butanediamide
• IUPAC传统名: N-(2-fluoro-5-methylphenyl)-N'-methyl-N'-[1-(pyrimidin-4-yl)ethyl]succinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-(1-pyrimidin-4-ylethyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7835283
• LogD (pH = 7.4): 1.7835389
• Log P: 1.7835506
• 摩尔折射率: 93.9361 cm^3
• 极化性: 34.89043 Å^3
• 极化表面积: 75.19 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: 0.76
• LOG S: -2.36
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6