6-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 453889
• 分子式: C21H23FN6
• 平均质量: 378.4459232
• 单一同位素质量: 378.19682299
• SMILES: c1(nc(nc(n1)CN1C(c2ccc(cc2)F)CCC1)N)Nc1cc(ccc1)C
• Canonical SMILES: Nc1nc(nc(n1)Nc1cccc(c1)C)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN6/c1-14-4-2-5-17(12-14)24-21-26-19(25-20(23)27-21)13-28-11-3-6-18(28)15-7-9-16(22)10-8-15/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H3,23,24,25,26,27)
• InChIKey: IIYKMVZDSMIXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 6-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-N2-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
• 别名: 6-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-N-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.808157
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.360688
• LogD (pH = 7.4): 4.771547
• Log P: 4.7803645
• 摩尔折射率: 110.735 cm^3
• 极化性: 40.529854 Å^3
• 极化表面积: 79.96 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: 2.78
• LOG S: -3.33
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5