N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 571313
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-17(11-21-18(23-14)16-5-4-6-20-10-16)19(26)25(7-8-27-3)13-15-9-22-24(2)12-15/h4-6,9-12H,7-8,13H2,1-3H3
• InChIKey: VKYMCTSFVVSJAE-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-4-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.55498177
• LogD (pH = 7.4): 0.5632645
• Log P: 0.56337136
• 摩尔折射率: 123.9993 cm^3
• 极化性: 38.750153 Å^3
• 极化表面积: 86.03 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: 0
• Log P: -0.33
• LOG S: -2.9
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7