4-fluoro-N-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide

• ChemBase编号: 630601
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c(nn(c1C)C)C)c1nc(ncc1)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1nccc(n1)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H21FN6O/c1-12-17(13(2)26(3)25-12)16-8-9-22-19(24-16)23-11-10-21-18(27)14-4-6-15(20)7-5-14/h4-9H,10-11H2,1-3H3,(H,21,27)(H,22,23,24)
• InChIKey: FOIZYGZJOXUAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(2-{[4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide
• IUPAC传统名: 4-fluoro-N-(2-{[4-(trimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide
• 别名: 4-fluoro-N-(2-{[4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.590382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.008426
• LogD (pH = 7.4): 2.011862
• Log P: 2.011906
• 摩尔折射率: 114.5514 cm^3
• 极化性: 38.500427 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.1
• LOG S: -3.68
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 11