1-(2-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 586033
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: N1(C(=O)C)CC(OCC1)CNc1cc(C2CC2)ncn1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H20N4O2/c1-10(19)18-4-5-20-12(8-18)7-15-14-6-13(11-2-3-11)16-9-17-14/h6,9,11-12H,2-5,7-8H2,1H3,(H,15,16,17)
• InChIKey: QHNFEFFCHLUGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(6-cyclopropylpyrimidin-4-yl)amino]methyl}morpholin-4-yl)ethanone
• 别名: N-[(4-acetylmorpholin-2-yl)methyl]-6-cyclopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.902489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2553282
• LogD (pH = 7.4): 0.10753478
• Log P: 0.11494298
• 摩尔折射率: 76.2553 cm^3
• 极化性: 28.489645 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: 0.97
• LOG S: -2.21
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4