2-[(5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid

• ChemBase编号: 466179
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1cnc(nc1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H20N6O2/c1-23(11-16(25)26)18-19-6-12(7-20-18)8-24-9-13(10-24)17-21-14-4-2-3-5-15(14)22-17/h2-7,13H,8-11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: QJRXIAKBFASSLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• IUPAC传统名: [(5-{[3-(1H-1,3-benzodiazol-2-yl)azetidin-1-yl]methyl}pyrimidin-2-yl)(methyl)amino]acetic acid
• 别名: N-(5-{[3-(1H-benzimidazol-2-yl)azetidin-1-yl]methyl}pyrimidin-2-yl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0530505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.337892
• LogD (pH = 7.4): -1.562757
• Log P: -1.266717
• 摩尔折射率: 97.3616 cm^3
• 极化性: 37.704792 Å^3
• 极化表面积: 98.24 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: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -4.97
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 6