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

• ChemBase编号: 647540
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(nc(C2CCCC2)ccn1)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C14H22N4O/c1-3-11(13(19)15-2)17-14-16-9-8-12(18-14)10-6-4-5-7-10/h8-11H,3-7H2,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: QQLOXRXRGKWCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylbutanamide
• IUPAC传统名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylbutanamide
• 别名: 2-[(4-cyclopentylpyrimidin-2-yl)amino]-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 12.243435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9768226
• LogD (pH = 7.4): 1.9874625
• Log P: 1.9876068
• 摩尔折射率: 75.8762 cm^3
• 极化性: 28.498907 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -2.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5