1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 449660
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)C)CC(OCC1)CNc1nc(C2CCCC2)ccn1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H24N4O2/c1-12(21)20-8-9-22-14(11-20)10-18-16-17-7-6-15(19-16)13-4-2-3-5-13/h6-7,13-14H,2-5,8-11H2,1H3,(H,17,18,19)
• InChIKey: CQBVYVVMRQYVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(4-cyclopentylpyrimidin-2-yl)amino]methyl}morpholin-4-yl)ethanone
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-4-cyclopentylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.708491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0749397
• LogD (pH = 7.4): 1.0882365
• Log P: 1.0884088
• 摩尔折射率: 85.0898 cm^3
• 极化性: 32.16274 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.98
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4