N-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 473637
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: n1c(N2CC(NC(=O)C)CC2)cc(nc1N)N1CCOCC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C14H22N6O2/c1-10(21)16-11-2-3-20(9-11)13-8-12(17-14(15)18-13)19-4-6-22-7-5-19/h8,11H,2-7,9H2,1H3,(H,16,21)(H2,15,17,18)
• InChIKey: KDGPBMORCYTKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-[1-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.231169
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1917461
• LogD (pH = 7.4): -0.04246156
• Log P: 0.05616251
• 摩尔折射率: 85.8876 cm^3
• 极化性: 30.876213 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.96
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 3