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

• ChemBase编号: 650927
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1c(nc(cc1N1CC(NC(=O)C)CC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1CCC(C1)NC(=O)C)CC
• InChI: InChI=1S/C14H24N6O/c1-4-19(5-2)14-17-12(15)8-13(18-14)20-7-6-11(9-20)16-10(3)21/h8,11H,4-7,9H2,1-3H3,(H,16,21)(H2,15,17,18)
• InChIKey: IYQDZSQZBHHFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.446353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23853613
• LogD (pH = 7.4): 0.89500755
• Log P: 0.98827887
• 摩尔折射率: 86.3103 cm^3
• 极化性: 30.867504 Å^3
• 极化表面积: 87.38 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: 1.66
• LOG S: -2.75
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5