N-ethyl-4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 697689
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCN(CC1)c1ncccc1C)C
• InChI: InChI=1S/C17H23N5OS/c1-4-18-17-20-13(3)14(24-17)16(23)22-10-8-21(9-11-22)15-12(2)6-5-7-19-15/h5-7H,4,8-11H2,1-3H3,(H,18,20)
• InChIKey: KJBAOQLIKZAIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N-ethyl-4-methyl-5-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N-ethyl-4-methyl-5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.340685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1767926
• LogD (pH = 7.4): 2.2210536
• Log P: 2.336123
• 摩尔折射率: 98.6759 cm^3
• 极化性: 35.79565 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.17
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4