2-{[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid

• ChemBase编号: 759765
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(ncc(cn1)CN(CCOc1cc(cc(c1)C)C)C)NCC(=O)O
• Canonical SMILES: CN(Cc1cnc(nc1)NCC(=O)O)CCOc1cc(C)cc(c1)C
• InChI: InChI=1S/C18H24N4O3/c1-13-6-14(2)8-16(7-13)25-5-4-22(3)12-15-9-19-18(20-10-15)21-11-17(23)24/h6-10H,4-5,11-12H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: BHBXOHRERMLPEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• IUPAC传统名: {[5-({[2-(3,5-dimethylphenoxy)ethyl](methyl)amino}methyl)pyrimidin-2-yl]amino}acetic acid
• 别名: [(5-{[[2-(3,5-dimethylphenoxy)ethyl](methyl)amino]methyl}pyrimidin-2-yl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9425626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4390502
• LogD (pH = 7.4): -0.55147547
• Log P: -0.4400174
• 摩尔折射率: 98.124 cm^3
• 极化性: 36.574474 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.57
• LOG S: -4.27
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 9