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

• ChemBase编号: 569860
• 分子式: C16H24N8O2
• 平均质量: 360.41416
• 单一同位素质量: 360.20222205
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCc1c(nccc1)N
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCc1cccnc1N
• InChI: InChI=1S/C16H24N8O2/c1-11-7-23(8-12(2)26-11)9-14-20-21-22-24(14)10-15(25)19-6-13-4-3-5-18-16(13)17/h3-5,11-12H,6-10H2,1-2H3,(H2,17,18)(H,19,25)/t11-,12+
• InChIKey: NXNJWZMFQGBEQL-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.756123
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.8712952
• LogD (pH = 7.4): -0.9086142
• Log P: -0.8510265
• 摩尔折射率: 109.5895 cm^3
• 极化性: 36.40685 Å^3
• 极化表面积: 124.08 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: 7
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.61
• 极化表面积: 124.08 Å^2
• 可自由旋转的化学键: 6