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

• ChemBase编号: 567048
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(nc(N2CCC(NCC3OCCCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)NCC1CCCCO1
• InChI: InChI=1S/C22H30N4O2/c1-16-14-21(25-22(24-16)19-7-2-3-8-20(19)27)26-11-9-17(10-12-26)23-15-18-6-4-5-13-28-18/h2-3,7-8,14,17-18,23,27H,4-6,9-13,15H2,1H3
• InChIKey: TVPKMGDLBMRFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(oxan-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[(oxan-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[(tetrahydro-2H-pyran-2-ylmethyl)amino]piperidin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.3465133
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23799263
• LogD (pH = 7.4): 1.8433998
• Log P: 2.0651438
• 摩尔折射率: 122.46 cm^3
• 极化性: 43.340702 Å^3
• 极化表面积: 70.51 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.0
• LOG S: -2.96
• 极化表面积: 70.51 Å^2