1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol

• ChemBase编号: 697786
• 分子式: C11H17FN4O2
• 平均质量: 256.2766832
• 单一同位素质量: 256.13355402
• SMILES: n1c(N2CC(CC2)(O)CO)ncc(c1N(C)C)F
• Canonical SMILES: OCC1(O)CCN(C1)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C11H17FN4O2/c1-15(2)9-8(12)5-13-10(14-9)16-4-3-11(18,6-16)7-17/h5,17-18H,3-4,6-7H2,1-2H3
• InChIKey: UQHYYNFIISYNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol
• 别名: 1-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-3-(hydroxymethyl)pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• Log P: 0.99
• LOG S: -1.14
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 67.0962 cm^3
• 极化性: 24.025747 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.525583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.04425904
• LogD (pH = 7.4): 0.1716206
• Log P: 0.17353521