N-methyl-2-propyl-N-[1-(pyrimidin-4-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 729404
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(C(=O)N(C(c2ncncc2)C)C)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H18N4OS/c1-4-5-13-17-12(8-20-13)14(19)18(3)10(2)11-6-7-15-9-16-11/h6-10H,4-5H2,1-3H3
• InChIKey: FQAPVOAOROWTQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-propyl-N-[1-(pyrimidin-4-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-2-propyl-N-[1-(pyrimidin-4-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N-methyl-2-propyl-N-[1-(4-pyrimidinyl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0352252
• LogD (pH = 7.4): 2.0352492
• Log P: 2.0352495
• 摩尔折射率: 78.6834 cm^3
• 极化性: 29.75074 Å^3
• 极化表面积: 58.98 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: 0
• Log P: -0.05
• LOG S: -2.58
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5