N-cyclopropyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxamide

• ChemBase编号: 574087
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC2CC2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H25N5O/c27-21(23-15-9-10-15)18-13-26(12-11-22-18)20-16-7-4-8-17(16)24-19(25-20)14-5-2-1-3-6-14/h1-3,5-6,15,18,22H,4,7-13H2,(H,23,27)
• InChIKey: WHGQGMBVCZHUHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.149275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.96132755
• LogD (pH = 7.4): 2.8332803
• Log P: 3.1036472
• 摩尔折射率: 115.8483 cm^3
• 极化性: 40.59736 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.05
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 4