N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,7,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 837960
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(c(C(=O)NCc3nc4c(cn3)CCC4)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCc2ncc3c(n2)CCC3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H22N4O/c1-12-7-8-16-17(9-13(2)24-20(16)14(12)3)21(26)23-11-19-22-10-15-5-4-6-18(15)25-19/h7-10H,4-6,11H2,1-3H3,(H,23,26)
• InChIKey: DQEIBTVTHRTZND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,7,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2,7,8-trimethylquinoline-4-carboxamide
• 别名: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-2,7,8-trimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.037515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4759367
• LogD (pH = 7.4): 3.4857078
• Log P: 3.4858336
• 摩尔折射率: 101.8733 cm^3
• 极化性: 39.363453 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: 3.33
• LOG S: -4.57
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 3