5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 326068
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cnc(nc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncc(cn1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N6O/c1-2-6-18-17(5-1)24-19(25-18)15-12-26(13-15)11-14-8-21-20(22-9-14)23-10-16-4-3-7-27-16/h1-2,5-6,8-9,15-16H,3-4,7,10-13H2,(H,24,25)(H,21,22,23)
• InChIKey: AGFJHRLVQHRCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
• 别名: 5-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.151771
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.10687188
• LogD (pH = 7.4): 1.4657897
• Log P: 1.6629881
• 摩尔折射率: 105.2969 cm^3
• 极化性: 40.841644 Å^3
• 极化表面积: 78.96 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.57
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6