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

• ChemBase编号: 456538
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(nc(c(cn1)C(NC(=O)CC=C)C)C)N1CCCCCCC1
• Canonical SMILES: C=CCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H28N4O/c1-4-10-17(23)20-14(2)16-13-19-18(21-15(16)3)22-11-8-6-5-7-9-12-22/h4,13-14H,1,5-12H2,2-3H3,(H,20,23)
• InChIKey: QSOLGFQTOVVMPR-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}but-3-enamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}but-3-enamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3-butenamide

理论计算性质

JChem

• Acid pKa: 15.27637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9010446
• LogD (pH = 7.4): 2.9096348
• Log P: 2.9097455
• 摩尔折射率: 94.6404 cm^3
• 极化性: 35.61491 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 3.25
• LOG S: -4.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5