3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 729635
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(scc1CCC(=O)N1CCN(Cc2ncccc2C)CC1)N
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCc1csc(n1)N
• InChI: InChI=1S/C17H23N5OS/c1-13-3-2-6-19-15(13)11-21-7-9-22(10-8-21)16(23)5-4-14-12-24-17(18)20-14/h2-3,6,12H,4-5,7-11H2,1H3,(H2,18,20)
• InChIKey: OICUAQLNLSVPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 4-(3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-3-oxopropyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.73421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40002498
• LogD (pH = 7.4): 1.0172402
• Log P: 1.0328187
• 摩尔折射率: 95.5653 cm^3
• 极化性: 36.444183 Å^3
• 极化表面积: 75.35 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: 0.51
• LOG S: -0.86
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5