4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 375083
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)c1ccccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H21N5O3/c1-23-12-14(10-21-23)13-24(8-9-27-2)19(26)16-11-20-17(22-18(16)25)15-6-4-3-5-7-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,20,22,25)
• InChIKey: UCJSQBKXXNTMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.777315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5932512
• LogD (pH = 7.4): 2.593157
• Log P: 2.5933352
• 摩尔折射率: 123.8591 cm^3
• 极化性: 38.49288 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.44
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7