N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 415828
• 分子式: C16H18FN5O
• 平均质量: 315.3454232
• 单一同位素质量: 315.14953844
• SMILES: c1(c(nc(nc1)c1cnccc1)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C16H18FN5O/c1-10-14(16(23)21-8-13-5-12(17)7-19-13)9-20-15(22-10)11-3-2-4-18-6-11/h2-4,6,9,12-13,19H,5,7-8H2,1H3,(H,21,23)/t12-,13-/m0/s1
• InChIKey: MXYRRSKYNIPHEI-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.468332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9034193
• LogD (pH = 7.4): -1.3085934
• Log P: 0.17692743
• 摩尔折射率: 94.1045 cm^3
• 极化性: 32.236534 Å^3
• 极化表面积: 79.8 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: 0.23
• LOG S: -3.01
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 4