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

• ChemBase编号: 569371
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(c2nc(N(Cc3n(ccn3)C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N(Cc1nccn1C)C
• InChI: InChI=1S/C19H21N5O3/c1-4-27-16-6-5-13(11-14(16)18(25)26)15-7-8-21-19(22-15)24(3)12-17-20-9-10-23(17)2/h5-11H,4,12H2,1-3H3,(H,25,26)
• InChIKey: XJOWPUGKCZEKBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3086185
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2444315
• LogD (pH = 7.4): 0.044082154
• Log P: 1.3022851
• 摩尔折射率: 102.1202 cm^3
• 极化性: 39.163464 Å^3
• 极化表面积: 93.37 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: 1
• Log P: 2.66
• LOG S: -4.15
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7