2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 376990
• 分子式: C16H23F3N8O
• 平均质量: 400.4020296
• 单一同位素质量: 400.19469206
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)Cn2nnnc2CN(C(C)C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N8O/c1-10(2)26(4)8-14-23-24-25-27(14)9-15(28)20-6-5-13-21-11(3)7-12(22-13)16(17,18)19/h7,10H,5-6,8-9H2,1-4H3,(H,20,28)
• InChIKey: LYOPSEHTCQMUCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.409867
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.010536732
• LogD (pH = 7.4): 1.0125836
• Log P: 1.0659447
• 摩尔折射率: 109.0554 cm^3
• 极化性: 35.54475 Å^3
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.27
• 极化表面积: 101.72 Å^2
• 可自由旋转的化学键: 7