2-tert-butyl-4-hydroxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 372529
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(Cc2c(OCC(C)C)cccc2)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cnc(nc1O)C(C)(C)C)C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)13-27-17-10-8-7-9-15(17)12-24(6)19(26)16-11-22-20(21(3,4)5)23-18(16)25/h7-11,14H,12-13H2,1-6H3,(H,22,23,25)
• InChIKey: ZUNHSQHACMERJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(2-isobutoxybenzyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.88088
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.329686
• LogD (pH = 7.4): 5.3295503
• Log P: 5.32969
• 摩尔折射率: 107.0353 cm^3
• 极化性: 40.590286 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 7