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

• ChemBase编号: 741291
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C21H22N4O/c1-3-14-7-8-19-16(10-14)17(9-13(2)24-19)21(26)23-12-20-22-11-15-5-4-6-18(15)25-20/h7-11H,3-6,12H2,1-2H3,(H,23,26)
• InChIKey: VFCHEGSRPJDCSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.92166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4009163
• LogD (pH = 7.4): 3.4061983
• Log P: 3.406266
• 摩尔折射率: 101.4331 cm^3
• 极化性: 39.441486 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 3.4
• LOG S: -4.63
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4