6-(aminomethyl)-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 511506
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: C1(c2ccc(cc2)F)(CNc2ncnc(c2)CN)COCC1
• Canonical SMILES: NCc1ncnc(c1)NCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O/c17-13-3-1-12(2-4-13)16(5-6-22-10-16)9-19-15-7-14(8-18)20-11-21-15/h1-4,7,11H,5-6,8-10,18H2,(H,19,20,21)
• InChIKey: RDAMKGLNZMLXIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-(aminomethyl)-N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}pyrimidin-4-amine
• 别名: 6-(aminomethyl)-N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.665684
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5607194
• LogD (pH = 7.4): 0.0575273
• Log P: 1.1118438
• 摩尔折射率: 84.4288 cm^3
• 极化性: 31.39329 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 0.97
• LOG S: -0.98
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5