N,N-dimethyl-5-[(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 682649
• 分子式: C23H28N6S
• 平均质量: 420.57362
• 单一同位素质量: 420.20961593
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(Cc2sc(nc2)N(C)C)CC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H28N6S/c1-27(2)23-24-15-18(30-23)16-28-11-13-29(14-12-28)22-19-9-6-10-20(19)25-21(26-22)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: CYZUKGRHDXSPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4352431
• LogD (pH = 7.4): 5.145369
• Log P: 5.3070893
• 摩尔折射率: 134.89 cm^3
• 极化性: 46.77476 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: 3.81
• LOG S: -5.27
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4