N4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 519796
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: n1c(nc(cc1NCC1CN(c2ccc(cc2)F)CC1)C)N
• Canonical SMILES: Fc1ccc(cc1)N1CCC(C1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C16H20FN5/c1-11-8-15(21-16(18)20-11)19-9-12-6-7-22(10-12)14-4-2-13(17)3-5-14/h2-5,8,12H,6-7,9-10H2,1H3,(H3,18,19,20,21)
• InChIKey: WVXSOMZOONWPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.048634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30859807
• LogD (pH = 7.4): 1.4187354
• Log P: 2.2164185
• 摩尔折射率: 88.7517 cm^3
• 极化性: 31.459526 Å^3
• 极化表面积: 67.07 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: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4