2-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 436686
• 分子式: C25H29N5S
• 平均质量: 431.59626
• 单一同位素质量: 431.21436695
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C25H29N5S/c1-2-7-18(8-3-1)24-27-20-11-6-9-19(20)25(28-24)30-15-13-29(14-16-30)17-23-26-21-10-4-5-12-22(21)31-23/h1-3,7-8H,4-6,9-17H2
• InChIKey: ZJPWHAJGZUFJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-piperazinyl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.51465
• LogD (pH = 7.4): 5.824497
• Log P: 5.882562
• 摩尔折射率: 137.5275 cm^3
• 极化性: 48.436466 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.63
• LOG S: -6.07
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4