N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 727745
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCC1CN(CC1)C1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCN(C1)C1CCCC1
• InChI: InChI=1S/C19H27N5/c1-13-9-14(2)23-19-17(13)18(21-12-22-19)20-10-15-7-8-24(11-15)16-5-3-4-6-16/h9,12,15-16H,3-8,10-11H2,1-2H3,(H,20,21,22,23)
• InChIKey: LUJPYNSSPWDAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.880144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7973907
• LogD (pH = 7.4): -0.028892104
• Log P: 2.6835186
• 摩尔折射率: 100.3389 cm^3
• 极化性: 37.643745 Å^3
• 极化表面积: 53.94 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: 2.84
• LOG S: -2.99
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4