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

• ChemBase编号: 821456
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C18H19N7O2/c26-18(14-3-1-13(2-4-14)17-22-12-23-24-17)19-10-15-9-16(21-11-20-15)25-5-7-27-8-6-25/h1-4,9,11-12H,5-8,10H2,(H,19,26)(H,22,23,24)
• InChIKey: VVBQKHGMHTVLQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.444571
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.358653
• LogD (pH = 7.4): 1.3795637
• Log P: 1.3837172
• 摩尔折射率: 112.877 cm^3
• 极化性: 37.497955 Å^3
• 极化表面积: 108.92 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: 0.26
• LOG S: -3.4
• 极化表面积: 108.92 Å^2
• 可自由旋转的化学键: 5