N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 635945
• 分子式: C14H18FN5
• 平均质量: 275.3246232
• 单一同位素质量: 275.15462382
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNc1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C14H18FN5/c1-8-3-9(2)20-14-12(8)13(18-7-19-14)17-6-11-4-10(15)5-16-11/h3,7,10-11,16H,4-6H2,1-2H3,(H,17,18,19,20)/t10-,11-/m0/s1
• InChIKey: HXGXTCLQOSCUBC-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.09703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8843079
• LogD (pH = 7.4): -0.32964554
• Log P: 1.0889772
• 摩尔折射率: 77.9178 cm^3
• 极化性: 28.846571 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.75
• LOG S: -0.84
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3