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

• ChemBase编号: 574820
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C)C
• InChI: InChI=1S/C24H33N5O/c1-27(2)15-16-28(3)24(30)19-11-8-14-29(17-19)23-20-12-7-13-21(20)25-22(26-23)18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17H2,1-3H3
• InChIKey: UCUZGALXLYKNKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7148497
• LogD (pH = 7.4): 2.8817172
• Log P: 3.9899814
• 摩尔折射率: 133.1955 cm^3
• 极化性: 46.86002 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.53
• LOG S: -3.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5