2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 665222
• 分子式: C14H21FN4O2
• 平均质量: 296.3405432
• 单一同位素质量: 296.16485415
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: Cc1nc(CC)[nH]c(=O)c1CC(=O)NC[C@@H]1C[C@@H](CN1)F
• InChI: InChI=1S/C14H21FN4O2/c1-3-12-18-8(2)11(14(21)19-12)5-13(20)17-7-10-4-9(15)6-16-10/h9-10,16H,3-7H2,1-2H3,(H,17,20)(H,18,19,21)/t9-,10-/m0/s1
• InChIKey: YTURPVKMJKWLBK-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.209603
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.8160527
• LogD (pH = 7.4): -2.290911
• Log P: -1.3220203
• 摩尔折射率: 76.6995 cm^3
• 极化性: 29.257998 Å^3
• 极化表面积: 82.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.27
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5