2-ethyl-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrimidine

• ChemBase编号: 787946
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: C(=O)(N1CCN(Cc2nc(sc2)C)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C16H21N5OS/c1-3-15-17-8-13(9-18-15)16(22)21-6-4-20(5-7-21)10-14-11-23-12(2)19-14/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: MVYSYZIBZKTMHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8165685
• LogD (pH = 7.4): 0.9549284
• Log P: 0.95701104
• 摩尔折射率: 90.635 cm^3
• 极化性: 34.145737 Å^3

Provided by Chembridge

• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.43
• LOG S: -2.56