N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2,6-dimethoxypyrimidine-4-carboxamide

• ChemBase编号: 430955
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: n1c(nc(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)cc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)Nc1ccc(c(c1)OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C19H24N4O5/c1-19(2,3)17(25)21-12-8-7-11(9-14(12)26-4)20-16(24)13-10-15(27-5)23-18(22-13)28-6/h7-10H,1-6H3,(H,20,24)(H,21,25)
• InChIKey: OVXSJBPDALCSFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2,6-dimethoxypyrimidine-4-carboxamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-2,6-dimethoxypyrimidine-4-carboxamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-2,6-dimethoxypyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.721744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3649447
• LogD (pH = 7.4): 3.3647504
• Log P: 3.364947
• 摩尔折射率: 106.0983 cm^3
• 极化性: 39.194096 Å^3
• 极化表面积: 111.67 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: 7
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.35
• 极化表面积: 111.67 Å^2
• 可自由旋转的化学键: 7