2-(4-methyl-6-{4-[(oxolan-3-yl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 722714
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(N2CCC(NC3CCOC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NC1COCC1
• InChI: InChI=1S/C20H26N4O2/c1-14-12-19(23-20(21-14)17-4-2-3-5-18(17)25)24-9-6-15(7-10-24)22-16-8-11-26-13-16/h2-5,12,15-16,22,25H,6-11,13H2,1H3
• InChIKey: QOOXZTVJUXPNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(oxolan-3-yl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-{4-methyl-6-[4-(oxolan-3-ylamino)piperidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[4-(tetrahydrofuran-3-ylamino)piperidin-1-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.345996
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6530177
• LogD (pH = 7.4): 0.9586693
• Log P: 1.1628648
• 摩尔折射率: 113.2144 cm^3
• 极化性: 39.654873 Å^3
• 极化表面积: 70.51 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: 5
• 质子供体: 2
• Log P: 2.2
• LOG S: -2.08
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 4