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

• ChemBase编号: 463897
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: n1c(nc(cc1N1CC(NC(=O)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC(C1)NC(=O)C
• InChI: InChI=1S/C16H25N5O2/c1-3-13-10-15(21-5-4-14(11-21)17-12(2)22)19-16(18-13)20-6-8-23-9-7-20/h10,14H,3-9,11H2,1-2H3,(H,17,22)
• InChIKey: VLXMHFNNAMFNJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.358295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51069826
• LogD (pH = 7.4): 0.81667244
• Log P: 1.1225369
• 摩尔折射率: 90.0921 cm^3
• 极化性: 33.31128 Å^3
• 极化表面积: 70.59 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: 1.3
• LOG S: -2.64
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4