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

• ChemBase编号: 356060
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: c1(nc(cc(n1)CC)NCCNC(=O)C)N1CCCC1
• Canonical SMILES: CCc1cc(NCCNC(=O)C)nc(n1)N1CCCC1
• InChI: InChI=1S/C14H23N5O/c1-3-12-10-13(16-7-6-15-11(2)20)18-14(17-12)19-8-4-5-9-19/h10H,3-9H2,1-2H3,(H,15,20)(H,16,17,18)
• InChIKey: UTIWGFZPSKPWPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.575369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5456115
• LogD (pH = 7.4): 0.76646453
• Log P: 1.1633673
• 摩尔折射率: 81.7572 cm^3
• 极化性: 29.643635 Å^3
• 极化表面积: 70.15 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: 2.27
• LOG S: -3.16
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6