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

• ChemBase编号: 746659
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: n1c(sc(c1C)C)C(NC(=O)c1cnc(nc1)CC)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1sc(c(n1)C)C)CC
• InChI: InChI=1S/C15H20N4OS/c1-5-12(15-18-9(3)10(4)21-15)19-14(20)11-7-16-13(6-2)17-8-11/h7-8,12H,5-6H2,1-4H3,(H,19,20)
• InChIKey: WMEZNZJEOQCNKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.048042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5846617
• LogD (pH = 7.4): 2.5851831
• Log P: 2.5851908
• 摩尔折射率: 83.7624 cm^3
• 极化性: 31.422953 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.55
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5