N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 511914
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: n1c(nccc1NC(C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CC(Nc1ccnc(n1)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H26FN5/c1-14(2)22-18-9-10-21-19(24-18)23-16-7-5-11-25(13-16)12-15-6-3-4-8-17(15)20/h3-4,6,8-10,14,16H,5,7,11-13H2,1-2H3,(H2,21,22,23,24)
• InChIKey: TVFRAWDJZZTCKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N2-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N4-isopropylpyrimidine-2,4-diamine
• 别名: N~2~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~4~-isopropyl-2,4-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 14.868147
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7691353
• LogD (pH = 7.4): 2.9667351
• Log P: 3.3933024
• 摩尔折射率: 102.5961 cm^3
• 极化性: 37.42752 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.96
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 6