N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 479103
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nc(sc1C)C)C(N(C(=O)CN1CCN(c2ncccn2)CC1)C)C
• Canonical SMILES: O=C(N(C(c1nc(sc1C)C)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6OS/c1-13(17-14(2)26-15(3)21-17)22(4)16(25)12-23-8-10-24(11-9-23)18-19-6-5-7-20-18/h5-7,13H,8-12H2,1-4H3
• InChIKey: XVOYAZKTWXCTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0675722
• LogD (pH = 7.4): 1.5914023
• Log P: 1.6045053
• 摩尔折射率: 104.1369 cm^3
• 极化性: 39.17286 Å^3
• 极化表面积: 65.46 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: 0
• Log P: 1.68
• LOG S: -3.37
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5