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

• ChemBase编号: 546418
• 分子式: C25H29N5OS
• 平均质量: 447.59566
• 单一同位素质量: 447.20928157
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2nc(c(s2)C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C25H29N5OS/c1-16-17(2)32-22(27-16)15-26-25(31)19-11-13-30(14-12-19)24-20-9-6-10-21(20)28-23(29-24)18-7-4-3-5-8-18/h3-5,7-8,19H,6,9-15H2,1-2H3,(H,26,31)
• InChIKey: SRSUSVBYQWYDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.488856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5606422
• LogD (pH = 7.4): 4.9499855
• Log P: 4.9581213
• 摩尔折射率: 139.2295 cm^3
• 极化性: 48.84348 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -7.51
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5