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

• ChemBase编号: 740601
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)c1ccccc1)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)c1ccccc1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-18(12-21-19(23-15)17-7-5-4-6-8-17)20(26)25(9-10-27-3)14-16-11-22-24(2)13-16/h4-8,11-13H,9-10,14H2,1-3H3
• InChIKey: CTUCYHXHDIDZSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7970192
• LogD (pH = 7.4): 1.797137
• Log P: 1.7971385
• 摩尔折射率: 126.1562 cm^3
• 极化性: 39.632908 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 7