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

• ChemBase编号: 540905
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C(=O)(N(Cc1c(ccs1)C)CCOC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1ccncc1)Cc1sccc1C
• InChI: InChI=1S/C19H20N4O2S/c1-14-5-10-26-17(14)13-23(8-9-25-2)19(24)16-11-21-18(22-12-16)15-3-6-20-7-4-15/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: GCLNVHKNIJAXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(3-methylthiophen-2-yl)methyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.428879
• LogD (pH = 7.4): 2.4307964
• Log P: 2.430821
• 摩尔折射率: 112.4355 cm^3
• 极化性: 38.824123 Å^3
• 极化表面积: 68.21 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: 1.69
• LOG S: -3.33
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7