N-methyl-2-(pyridin-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 433219
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: C(=O)(N(C(c1nccs1)C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)C(c1nccs1)C
• InChI: InChI=1S/C16H15N5OS/c1-11(15-18-6-7-23-15)21(2)16(22)13-9-19-14(20-10-13)12-4-3-5-17-8-12/h3-11H,1-2H3
• InChIKey: NCXOPGNROAOVAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(pyridin-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-pyridin-3-yl-N-[1-(1,3-thiazol-2-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4055552
• LogD (pH = 7.4): 1.4139317
• Log P: 1.4140397
• 摩尔折射率: 98.4902 cm^3
• 极化性: 33.664364 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.09
• LOG S: -2.96
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4