2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 793405
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(c(C(=O)NCc2n[nH]c(c2)COC)cnc1C(C)(C)C)O
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2,3)14-17-7-11(13(22)18-14)12(21)16-6-9-5-10(8-23-4)20-19-9/h5,7H,6,8H2,1-4H3,(H,16,21)(H,19,20)(H,17,18,22)
• InChIKey: GEUGTGKDMAMMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.826773
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.220177
• LogD (pH = 7.4): 2.2200606
• Log P: 2.220219
• 摩尔折射率: 86.541 cm^3
• 极化性: 31.957832 Å^3
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.57
• LOG S: -2.02
• 极化表面积: 113.02 Å^2
• 可自由旋转的化学键: 6