2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 512056
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: N(C(=O)C(N1CCN(c2c(cncc2)C)CCC1)C)c1nccs1
• Canonical SMILES: CC(C(=O)Nc1nccs1)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H23N5OS/c1-13-12-18-5-4-15(13)22-8-3-7-21(9-10-22)14(2)16(23)20-17-19-6-11-24-17/h4-6,11-12,14H,3,7-10H2,1-2H3,(H,19,20,23)
• InChIKey: XNDCFIOAQLVEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.597854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08749745
• LogD (pH = 7.4): 1.1324881
• Log P: 1.9613506
• 摩尔折射率: 97.8239 cm^3
• 极化性: 36.451797 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.69
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4