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

• ChemBase编号: 443174
• 分子式: C16H20FN5
• 平均质量: 301.3619032
• 单一同位素质量: 301.17027389
• SMILES: c1(ncnc(c1)N)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Nc1ncnc(c1)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C16H20FN5/c17-14-6-2-1-4-12(14)9-22-7-3-5-13(10-22)21-16-8-15(18)19-11-20-16/h1-2,4,6,8,11,13H,3,5,7,9-10H2,(H3,18,19,20,21)
• InChIKey: PEGIDGLEQYANBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• IUPAC传统名: N4-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}pyrimidine-4,6-diamine
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4,6-pyrimidinediamine

理论计算性质

JChem

• Acid pKa: 19.162516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0427272
• LogD (pH = 7.4): 1.658147
• Log P: 2.2338867
• 摩尔折射率: 88.3028 cm^3
• 极化性: 31.906872 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: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -1.63
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4