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

• ChemBase编号: 707854
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCC1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31N5/c1-15-13-16(2)25-21-19(15)20(23-14-24-21)22-10-7-17-8-11-26(12-9-17)18-5-3-4-6-18/h13-14,17-18H,3-12H2,1-2H3,(H,22,23,24,25)
• InChIKey: HKQHAKFORFIFTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.149141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.040228285
• LogD (pH = 7.4): 0.61149436
• Log P: 3.4531455
• 摩尔折射率: 109.7167 cm^3
• 极化性: 41.33307 Å^3
• 极化表面积: 53.94 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: 3.64
• LOG S: -3.88
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5