2-{[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl](methyl)amino}acetic acid

• ChemBase编号: 628386
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(ccn1)CC)CN(Cc1cnc(nc1)N(CC(=O)O)C)C
• Canonical SMILES: CCn1ccnc1CN(Cc1cnc(nc1)N(CC(=O)O)C)C
• InChI: InChI=1S/C15H22N6O2/c1-4-21-6-5-16-13(21)10-19(2)9-12-7-17-15(18-8-12)20(3)11-14(22)23/h5-8H,4,9-11H2,1-3H3,(H,22,23)
• InChIKey: VQFVOIXGWAYGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-({[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• IUPAC传统名: {[5-({[(1-ethylimidazol-2-yl)methyl](methyl)amino}methyl)pyrimidin-2-yl](methyl)amino}acetic acid
• 别名: N-(5-{[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]methyl}pyrimidin-2-yl)-N-methylglycine

理论计算性质

JChem

• Acid pKa: 3.0463655
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1358716
• LogD (pH = 7.4): -2.1043894
• Log P: -1.1977539
• 摩尔折射率: 88.2639 cm^3
• 极化性: 32.808056 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -4.41
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 8