2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 353399
• 分子式: C17H22FN5O2
• 平均质量: 347.3872832
• 单一同位素质量: 347.17575319
• SMILES: n1c(N2CCC(CC2)Oc2ccc(F)cc2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)Oc1ccc(cc1)F
• InChI: InChI=1S/C17H22FN5O2/c18-12-1-3-13(4-2-12)25-14-5-8-23(9-6-14)16-11-15(20-7-10-24)21-17(19)22-16/h1-4,11,14,24H,5-10H2,(H3,19,20,21,22)
• InChIKey: QVBAAHIKIQYNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-(4-fluorophenoxy)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571208
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.38320798
• LogD (pH = 7.4): 1.6295395
• Log P: 1.7741437
• 摩尔折射率: 97.111 cm^3
• 极化性: 34.724876 Å^3
• 极化表面积: 96.53 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: 4
• 质子供体: 3
• Log P: 3.23
• LOG S: -4.49
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6