1-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 391091
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(N(Cc2cc(n[nH]2)C(C)(C)C)C)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H28N6O/c1-18(2,3)15-10-13(21-22-15)11-23(4)17-19-8-7-16(20-17)24-9-5-6-14(25)12-24/h7-8,10,14,25H,5-6,9,11-12H2,1-4H3,(H,21,22)
• InChIKey: MPBLNYUGYFAINI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.283147
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0552444
• LogD (pH = 7.4): 3.0849407
• Log P: 3.1940942
• 摩尔折射率: 101.8139 cm^3
• 极化性: 37.28686 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.02
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5