2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-cyclopropylacetamide

• ChemBase编号: 777459
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1c(nccc1C1CCCC1)NCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C14H20N4O/c19-13(17-11-5-6-11)9-16-14-15-8-7-12(18-14)10-3-1-2-4-10/h7-8,10-11H,1-6,9H2,(H,17,19)(H,15,16,18)
• InChIKey: VMWIUUAWMYPFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-cyclopropylacetamide
• IUPAC传统名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-cyclopropylacetamide
• 别名: N~2~-(4-cyclopentylpyrimidin-2-yl)-N~1~-cyclopropylglycinamide

理论计算性质

JChem

• Log P: 1.3618846
• 摩尔折射率: 74.0695 cm^3
• 极化性: 27.77594 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.892855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3502988
• LogD (pH = 7.4): 1.3617352

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2