3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide

• ChemBase编号: 318819
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12c(nc(c1)CCC(=O)NCCc1nc3c(c(n1)C)CCC3)cccc2
• Canonical SMILES: O=C(CCc1nc2n(c1)cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H23N5O/c1-14-16-5-4-6-17(16)24-18(22-14)10-11-21-20(26)9-8-15-13-25-12-3-2-7-19(25)23-15/h2-3,7,12-13H,4-6,8-11H2,1H3,(H,21,26)
• InChIKey: ZSBFRVBHFZKNNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• IUPAC传统名: 3-{imidazo[1,2-a]pyridin-2-yl}-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)propanamide
• 别名: 3-imidazo[1,2-a]pyridin-2-yl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.355736
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1603332
• LogD (pH = 7.4): 1.8898284
• Log P: 1.9174521
• 摩尔折射率: 100.676 cm^3
• 极化性: 37.909134 Å^3
• 极化表面积: 72.18 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: 1.01
• LOG S: -2.61
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 6