N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 623226
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(nc(c(cn1)C(NC(=O)CCN1C(=O)CCC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CCN1CCCC1=O
• InChI: InChI=1S/C21H33N5O2/c1-16(23-19(27)10-14-25-13-8-9-20(25)28)18-15-22-21(24-17(18)2)26-11-6-4-3-5-7-12-26/h15-16H,3-14H2,1-2H3,(H,23,27)
• InChIKey: QAVDOVYIIQYQFO-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}-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

Provided by Chembridge

• Log P: 2.56
• LOG S: -3.83
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 110.6633 cm^3
• 极化性: 41.87524 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.253632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6423366
• LogD (pH = 7.4): 1.6509268
• Log P: 1.6510376