1-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}azepane-2-carboxamide

• ChemBase编号: 589057
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(cs1)CCNC(=O)C1N(C)CCCCC1)c1ncccn1
• Canonical SMILES: CN1CCCCCC1C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C17H23N5OS/c1-22-11-4-2-3-6-14(22)16(23)20-10-7-13-12-24-17(21-13)15-18-8-5-9-19-15/h5,8-9,12,14H,2-4,6-7,10-11H2,1H3,(H,20,23)
• InChIKey: WBIOBGYTHMCQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.008138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65636885
• LogD (pH = 7.4): 1.1347889
• Log P: 2.0166152
• 摩尔折射率: 115.3189 cm^3
• 极化性: 36.38141 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5