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

• ChemBase编号: 748478
• 分子式: C16H15N5OS
• 平均质量: 325.3882
• 单一同位素质量: 325.09973113
• SMILES: C(=O)(N(C(c1scnc1)C)C)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccnc1)C(c1cncs1)C
• InChI: InChI=1S/C16H15N5OS/c1-11(14-9-18-10-23-14)21(2)16(22)13-7-19-15(20-8-13)12-4-3-5-17-6-12/h3-11H,1-2H3
• InChIKey: IOBWMTDFUDLDGJ-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-5-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(pyridin-3-yl)-N-[1-(1,3-thiazol-5-yl)ethyl]pyrimidine-5-carboxamide
• 别名: N-methyl-2-(3-pyridinyl)-N-[1-(1,3-thiazol-5-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2689079
• LogD (pH = 7.4): 1.2772782
• Log P: 1.2773862
• 摩尔折射率: 98.8722 cm^3
• 极化性: 33.66347 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: -0.2
• LOG S: -2.71
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 4