N,4-dimethyl-2-(piperidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 432478
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(C(=O)N(Cc2nc(sc2)C(C)C)C)c(nc(nc1)N1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)N1CCCCC1)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C19H27N5OS/c1-13(2)17-22-15(12-26-17)11-23(4)18(25)16-10-20-19(21-14(16)3)24-8-6-5-7-9-24/h10,12-13H,5-9,11H2,1-4H3
• InChIKey: WRFPHWAAXQTDIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-2-(piperidin-1-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-2-(piperidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N,4-dimethyl-2-(1-piperidinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.9476008
• Log P: 2.9476187
• 摩尔折射率: 105.6431 cm^3
• 极化性: 39.27315 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9461982

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0