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

• ChemBase编号: 790757
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCN(CC1)Cc1ncccc1C)N
• InChI: InChI=1S/C17H23N5OS/c1-3-13-15(24-17(18)20-13)16(23)22-9-7-21(8-10-22)11-14-12(2)5-4-6-19-14/h4-6H,3,7-11H2,1-2H3,(H2,18,20)
• InChIKey: IJQYYFRLDSAZQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.808409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.422515
• LogD (pH = 7.4): 1.6936752
• Log P: 1.6985141
• 摩尔折射率: 96.3392 cm^3
• 极化性: 36.1694 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.74
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4