N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide

• ChemBase编号: 676326
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C20H20N4O/c1-12-6-7-18-15(8-12)16(9-13(2)23-18)20(25)22-11-19-21-10-14-4-3-5-17(14)24-19/h6-10H,3-5,11H2,1-2H3,(H,22,25)
• InChIKey: GPUUFNVGJVDLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,6-dimethylquinoline-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2,6-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.9368725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9805188
• LogD (pH = 7.4): 2.9859571
• Log P: 2.9860268
• 摩尔折射率: 96.8321 cm^3
• 极化性: 37.59773 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.08
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3