N-methyl-2-(3-oxo-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide

• ChemBase编号: 377210
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cnc(c2sccc2)nc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C16H19N5O2S/c1-17-14(22)7-12-16(23)18-4-5-21(12)10-11-8-19-15(20-9-11)13-3-2-6-24-13/h2-3,6,8-9,12H,4-5,7,10H2,1H3,(H,17,22)(H,18,23)
• InChIKey: SVYRTAHMWPKIFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-oxo-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide
• 别名: N-methyl-2-(3-oxo-1-{[2-(2-thienyl)pyrimidin-5-yl]methyl}piperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.758962
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39623764
• LogD (pH = 7.4): 0.085919745
• Log P: 0.09734751
• 摩尔折射率: 101.6487 cm^3
• 极化性: 35.461002 Å^3
• 极化表面积: 87.22 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: 2
• Log P: -0.98
• LOG S: -2.19
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5