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

• ChemBase编号: 421117
• 分子式: C25H30N6S
• 平均质量: 446.6109
• 单一同位素质量: 446.22526599
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2sc(nc2)N2CCCC2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2CCCc2c(n1)N1CCN(CC1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C25H30N6S/c1-2-7-19(8-3-1)23-27-22-10-6-9-21(22)24(28-23)30-15-13-29(14-16-30)18-20-17-26-25(32-20)31-11-4-5-12-31/h1-3,7-8,17H,4-6,9-16,18H2
• InChIKey: SKJWWCZQJPFDNA-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-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• 别名: 2-phenyl-4-(4-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-1-piperazinyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8179758
• LogD (pH = 7.4): 5.5227613
• Log P: 5.682163
• 摩尔折射率: 142.431 cm^3
• 极化性: 49.729794 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.81
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5