[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 330332
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1c(N2CC(Cc3c(F)cccc3)(CO)CCC2)cc(nc1N)N
• Canonical SMILES: OCC1(CCCN(C1)c1cc(N)nc(n1)N)Cc1ccccc1F
• InChI: InChI=1S/C17H22FN5O/c18-13-5-2-1-4-12(13)9-17(11-24)6-3-7-23(10-17)15-8-14(19)21-16(20)22-15/h1-2,4-5,8,24H,3,6-7,9-11H2,(H4,19,20,21,22)
• InChIKey: GYQOEBAYAATTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2,6-diaminopyrimidin-4-yl)-3-(2-fluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.055445
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.92999625
• LogD (pH = 7.4): 2.220933
• Log P: 2.4012718
• 摩尔折射率: 94.8235 cm^3
• 极化性: 33.940216 Å^3
• 极化表面积: 101.29 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: 1.74
• LOG S: -3.1
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 4