2-ethoxy-5-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 728817
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(c2nc(N(Cc3nc(c[nH]3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-16-6-5-13(9-14(16)18(25)26)15-7-8-20-19(23-15)24(3)11-17-21-10-12(2)22-17/h5-10H,4,11H2,1-3H3,(H,21,22)(H,25,26)
• InChIKey: PXWIRXPNQLGSJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-(2-{methyl[(4-methyl-1H-imidazol-2-yl)methyl]amino}pyrimidin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3086662
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7387122
• LogD (pH = 7.4): -0.38676372
• Log P: 0.79261047
• 摩尔折射率: 101.815 cm^3
• 极化性: 39.168312 Å^3
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.34
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 7