2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 712298
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1cc(CN(Cc2n3c(nc2)cccc3)C)ccc1
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1cccc(c1)c1nc2CCCc2c(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-27(15-18-13-24-21-10-2-3-11-28(18)21)14-16-6-4-7-17(12-16)22-25-20-9-5-8-19(20)23(29)26-22/h2-4,6-7,10-13H,5,8-9,14-15H2,1H3,(H,25,26,29)
• InChIKey: DTISUUWZMSQOBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-{3-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]phenyl}-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-(3-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}phenyl)-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.040652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.058266263
• LogD (pH = 7.4): 1.8399732
• Log P: 2.138021
• 摩尔折射率: 115.8294 cm^3
• 极化性: 43.04151 Å^3
• 极化表面积: 62.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5