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

• ChemBase编号: 856721
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(nc(C2CCCC2)ccn1)NC(C(=O)NC)CCC
• Canonical SMILES: CCCC(C(=O)NC)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H24N4O/c1-3-6-13(14(20)16-2)19-15-17-10-9-12(18-15)11-7-4-5-8-11/h9-11,13H,3-8H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: YTQREAVTNXCBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.230531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4213939
• LogD (pH = 7.4): 2.432031
• Log P: 2.4321754
• 摩尔折射率: 80.4772 cm^3
• 极化性: 30.337946 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.32
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 6