N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide

• ChemBase编号: 376726
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c1(nc(c(cn1)C(NC(=O)CN1C(=O)CCC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CN1CCCC1=O
• InChI: InChI=1S/C20H31N5O2/c1-15(22-18(26)14-25-12-8-9-19(25)27)17-13-21-20(23-16(17)2)24-10-6-4-3-5-7-11-24/h13,15H,3-12,14H2,1-2H3,(H,22,26)
• InChIKey: DVOHXFCNKBCLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.870811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.405324
• LogD (pH = 7.4): 1.413914
• Log P: 1.4140248
• 摩尔折射率: 105.9639 cm^3
• 极化性: 40.037785 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.77
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5