1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide

• ChemBase编号: 576760
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(N2CC(C(=O)NCC)CC2)nc(C2CCCC2)ccn1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O/c1-2-17-15(21)13-8-10-20(11-13)16-18-9-7-14(19-16)12-5-3-4-6-12/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,17,21)
• InChIKey: CANJAINYVBZVNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide
• 别名: 1-(4-cyclopentylpyrimidin-2-yl)-N-ethylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.283068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1858008
• LogD (pH = 7.4): 2.1947446
• Log P: 2.19486
• 摩尔折射率: 83.384 cm^3
• 极化性: 31.452103 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.35
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4