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

• ChemBase编号: 414939
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)COC)C)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cnc(nc1O)COc1ccccc1)C
• InChI: InChI=1S/C19H21N5O4/c1-24(10-13-8-14(11-27-2)23-22-13)19(26)16-9-20-17(21-18(16)25)12-28-15-6-4-3-5-7-15/h3-9H,10-12H2,1-2H3,(H,22,23)(H,20,21,25)
• InChIKey: SSMRYTSSHQQCEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538622
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1683576
• LogD (pH = 7.4): 2.1680925
• Log P: 2.1683996
• 摩尔折射率: 103.6974 cm^3
• 极化性: 38.607334 Å^3
• 极化表面积: 113.46 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: -0.11
• LOG S: -3.21
• 极化表面积: 113.46 Å^2
• 可自由旋转的化学键: 8