N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-amine

• ChemBase编号: 465821
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12c(N3CCC(NCc4cc(n[nH]4)C(C)(C)C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCC(CC1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H29N7O/c1-5-16-24-17-18(22-12-23-19(17)28-16)27-8-6-13(7-9-27)21-11-14-10-15(26-25-14)20(2,3)4/h10,12-13,21H,5-9,11H2,1-4H3,(H,25,26)
• InChIKey: PTIMLFHGBBMESA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-4-amine
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.42837
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.1135975
• LogD (pH = 7.4): 1.4847407
• Log P: 2.8132422
• 摩尔折射率: 109.7775 cm^3
• 极化性: 41.663353 Å^3
• 极化表面积: 95.76 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: 6
• 质子供体: 2
• Log P: 1.71
• LOG S: -2.44
• 极化表面积: 95.76 Å^2
• 可自由旋转的化学键: 6