5-fluoro-N4,N4-dimethyl-N2-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine

• ChemBase编号: 522450
• 分子式: C14H22FN5O
• 平均质量: 295.3557832
• 单一同位素质量: 295.18083857
• SMILES: n1c(c(cnc1N[C@@H]1[C@@H](N2CCCC2)COC1)F)N(C)C
• Canonical SMILES: CN(c1nc(ncc1F)N[C@H]1COC[C@@H]1N1CCCC1)C
• InChI: InChI=1S/C14H22FN5O/c1-19(2)13-10(15)7-16-14(18-13)17-11-8-21-9-12(11)20-5-3-4-6-20/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17,18)/t11-,12-/m0/s1
• InChIKey: XPGWIURIAVYANM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 13.982418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0706366
• LogD (pH = 7.4): 0.70224726
• Log P: 1.3719786
• 摩尔折射率: 81.7956 cm^3
• 极化性: 29.712057 Å^3
• 极化表面积: 53.52 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.06
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 4