2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 858049
• 分子式: C14H19FN6O
• 平均质量: 306.3386632
• 单一同位素质量: 306.16043748
• SMILES: c12n(nc(n1)CC(=O)NC[C@H]1NC[C@H](C1)F)c(cc(n2)C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C14H19FN6O/c1-8-3-9(2)21-14(18-8)19-12(20-21)5-13(22)17-7-11-4-10(15)6-16-11/h3,10-11,16H,4-7H2,1-2H3,(H,17,22)/t10-,11-/m0/s1
• InChIKey: AWWNBTHXDLAXNW-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.714806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7382061
• LogD (pH = 7.4): -1.1518155
• Log P: 0.3340641
• 摩尔折射率: 90.5949 cm^3
• 极化性: 29.727743 Å^3
• 极化表面积: 84.21 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.1
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 4