N-(oxolan-2-ylmethyl)-5-[1-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

• ChemBase编号: 835307
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1n(cc(n1)c1cnc(nc1)NCC1OCCC1)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: CC1(C)CC(CC(N1)(C)C)n1nnc(c1)c1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C20H31N7O/c1-19(2)8-15(9-20(3,4)25-19)27-13-17(24-26-27)14-10-21-18(22-11-14)23-12-16-6-5-7-28-16/h10-11,13,15-16,25H,5-9,12H2,1-4H3,(H,21,22,23)
• InChIKey: PCMWKOXQGGTLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-5-[1-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine
• IUPAC传统名: N-(oxolan-2-ylmethyl)-5-[1-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,3-triazol-4-yl]pyrimidin-2-amine
• 别名: N-(tetrahydrofuran-2-ylmethyl)-5-[1-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.174394
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4964525
• LogD (pH = 7.4): -1.1160781
• Log P: 1.7380102
• 摩尔折射率: 121.4118 cm^3
• 极化性: 43.029808 Å^3
• 极化表面积: 89.78 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.4
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 5