4,6-dimethyl-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 790032
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H23N5OS/c1-4-5-15-20-14(11-24-15)16(23)21-6-8-22(9-7-21)17-18-12(2)10-13(3)19-17/h10-11H,4-9H2,1-3H3
• InChIKey: QNIXMPNZQSLDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-[4-(2-propyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4,6-dimethyl-2-{4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2288306
• LogD (pH = 7.4): 2.3387039
• Log P: 2.3403063
• 摩尔折射率: 95.7767 cm^3
• 极化性: 35.541103 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4