N-(3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

• ChemBase编号: 666726
• 分子式: C17H23FN6O
• 平均质量: 346.4025232
• 单一同位素质量: 346.19173761
• SMILES: n1(c(c(cc1C)CN1CCN(c2ncc(cn2)F)CC1)C)NC(=O)C
• Canonical SMILES: CC(=O)Nn1c(C)cc(c1C)CN1CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C17H23FN6O/c1-12-8-15(13(2)24(12)21-14(3)25)11-22-4-6-23(7-5-22)17-19-9-16(18)10-20-17/h8-10H,4-7,11H2,1-3H3,(H,21,25)
• InChIKey: ARJOPZDCVZTHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide
• IUPAC传统名: N-(3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2,5-dimethylpyrrol-1-yl)acetamide
• 别名: N-(3-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.8254595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9368434
• LogD (pH = 7.4): 0.55637574
• Log P: 0.77129406
• 摩尔折射率: 97.3108 cm^3
• 极化性: 35.102238 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.96
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4