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

• ChemBase编号: 631050
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCN(C)C)CCC1
• Canonical SMILES: CN(CCNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H31N5O/c1-27(2)15-13-24-23(29)18-10-7-14-28(16-18)22-19-11-6-12-20(19)25-21(26-22)17-8-4-3-5-9-17/h3-5,8-9,18H,6-7,10-16H2,1-2H3,(H,24,29)
• InChIKey: VQTONSCHSMQMJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6449585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44399074
• LogD (pH = 7.4): 2.6062632
• Log P: 3.7543945
• 摩尔折射率: 128.2988 cm^3
• 极化性: 45.01597 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.11
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6