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

• ChemBase编号: 855897
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(sc(c1C)C)C(NC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCC(c1sc(c(n1)C)C)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H19N5OS/c1-4-15(18-22-11(2)12(3)25-18)23-17(24)14-9-20-16(21-10-14)13-6-5-7-19-8-13/h5-10,15H,4H2,1-3H3,(H,23,24)
• InChIKey: IOHCTRLFETZONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-2-yl)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.946177
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5369575
• LogD (pH = 7.4): 2.5456798
• Log P: 2.5457933
• 摩尔折射率: 107.7653 cm^3
• 极化性: 37.177975 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.09
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 5