1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine

• ChemBase编号: 630075
• 分子式: C21H23N5S
• 平均质量: 377.50582
• 单一同位素质量: 377.16741676
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nccs2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc(N2CCN(CC2)Cc2nccs2)c2c(n1)CCC2
• InChI: InChI=1S/C21H23N5S/c1-2-5-16(6-3-1)20-23-18-8-4-7-17(18)21(24-20)26-12-10-25(11-13-26)15-19-22-9-14-27-19/h1-3,5-6,9,14H,4,7-8,10-13,15H2
• InChIKey: AUKADTZAJBDFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-(1,3-thiazol-2-ylmethyl)piperazine
• 别名: 2-phenyl-4-[4-(1,3-thiazol-2-ylmethyl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3782573
• LogD (pH = 7.4): 4.381207
• Log P: 4.409656
• 摩尔折射率: 120.531 cm^3
• 极化性: 41.961266 Å^3
• 极化表面积: 45.15 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: 3.06
• LOG S: -4.34
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4