2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholine

• ChemBase编号: 788257
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2nc(ncc2)C(C)C)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C16H25N7O2/c1-12(2)15-17-5-4-13(18-15)10-22-6-9-25-14(11-22)16-19-20-21-23(16)7-8-24-3/h4-5,12,14H,6-11H2,1-3H3
• InChIKey: GXQAIEQAJQOTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-[(2-isopropylpyrimidin-4-yl)methyl]-2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.7220422
• LogD (pH = 7.4): 0.82873625
• Log P: 0.8302811
• 摩尔折射率: 105.8481 cm^3
• 极化性: 35.52988 Å^3
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.16
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 7