5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 714715
• 分子式: C18H18N6O4
• 平均质量: 382.37332
• 单一同位素质量: 382.13895309
• SMILES: N1(C(=O)c2c(nc(nc2)Cn2ncnc2)O)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1O)Cn1cncn1
• InChI: InChI=1S/C18H18N6O4/c1-27-14-4-2-3-5-15(14)28-12-7-23(8-12)18(26)13-6-20-16(22-17(13)25)9-24-11-19-10-21-24/h2-6,10-12H,7-9H2,1H3,(H,20,22,25)
• InChIKey: NUGBBAXWPARTDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-{[3-(2-methoxyphenoxy)azetidin-1-yl]carbonyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.7678175
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3610886
• LogD (pH = 7.4): 1.3611206
• Log P: 1.3613043
• 摩尔折射率: 110.8059 cm^3
• 极化性: 36.972084 Å^3
• 极化表面积: 115.49 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: 8
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.3
• 极化表面积: 115.49 Å^2
• 可自由旋转的化学键: 6