N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 620881
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2cc(N3CCOCC3)ncn2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H18N8O2/c26-17(14-4-2-1-3-13(14)16-21-23-24-22-16)18-10-12-9-15(20-11-19-12)25-5-7-27-8-6-25/h1-4,9,11H,5-8,10H2,(H,18,26)(H,21,22,23,24)
• InChIKey: JHGCYGLKCJTFKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.23006
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.49965397
• LogD (pH = 7.4): -0.90795445
• Log P: 0.12306815
• 摩尔折射率: 111.9666 cm^3
• 极化性: 36.667667 Å^3
• 极化表面积: 121.81 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: 7
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.51
• 极化表面积: 121.81 Å^2
• 可自由旋转的化学键: 5