2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]acetamide

• ChemBase编号: 330589
• 分子式: C17H26N8O2
• 平均质量: 374.44074
• 单一同位素质量: 374.21787211
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1nc(cc(n1)C)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N8O2/c1-11-5-12(2)20-15(19-11)6-18-17(26)10-25-16(21-22-23-25)9-24-7-13(3)27-14(4)8-24/h5,13-14H,6-10H2,1-4H3,(H,18,26)/t13-,14+
• InChIKey: HWBMVFHSBFCGDX-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1H-tetrazol-1-yl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.496771
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.4819209
• LogD (pH = 7.4): -0.4222449
• Log P: -0.42142585
• 摩尔折射率: 112.0905 cm^3
• 极化性: 37.90819 Å^3
• 极化表面积: 110.95 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: 8
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6