N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine

• ChemBase编号: 830255
• 分子式: C15H18FN5S
• 平均质量: 319.4003232
• 单一同位素质量: 319.12669482
• SMILES: n1c(nc(cc1N[C@H]1C[C@H](N)CC1)Sc1ccc(F)cc1)N
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(Sc2ccc(cc2)F)nc(n1)N
• InChI: InChI=1S/C15H18FN5S/c16-9-1-5-12(6-2-9)22-14-8-13(20-15(18)21-14)19-11-4-3-10(17)7-11/h1-2,5-6,8,10-11H,3-4,7,17H2,(H3,18,19,20,21)/t10-,11-/m1/s1
• InChIKey: MQWRYZUVOIOJKQ-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(1R,3R)-3-aminocyclopentyl]-6-[(4-fluorophenyl)sulfanyl]pyrimidine-2,4-diamine
• 别名: N~4~-[(1R*,3R*)-3-aminocyclopentyl]-6-[(4-fluorophenyl)thio]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.521626
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4766747
• LogD (pH = 7.4): 0.1020425
• Log P: 2.6810477
• 摩尔折射率: 90.7866 cm^3
• 极化性: 33.1269 Å^3
• 极化表面积: 89.85 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: 3
• Log P: 3.76
• LOG S: -3.73
• 极化表面积: 89.85 Å^2
• 可自由旋转的化学键: 4