methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 697975
• 分子式: C19H21N3O5
• 平均质量: 371.38714
• 单一同位素质量: 371.14812079
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1cc(ncn1)O
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ncnc(c1)O
• InChI: InChI=1S/C19H21N3O5/c1-26-19(25)14-5-13(6-16(7-14)27-10-12-3-2-4-12)18(24)20-9-15-8-17(23)22-11-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: VNAIEGVTLXEDGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(6-hydroxypyrimidin-4-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(6-hydroxy-4-pyrimidinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.67858
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.291839
• LogD (pH = 7.4): 2.2918181
• Log P: 2.2918406
• 摩尔折射率: 98.1137 cm^3
• 极化性: 37.05872 Å^3
• 极化表面积: 110.64 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: 7
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.7
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 8