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

• ChemBase编号: 582483
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(nc(c(cn1)C(NC(=O)CC)C)C)N1CCCCCCC1
• Canonical SMILES: CCC(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-4-16(22)19-13(2)15-12-18-17(20-14(15)3)21-10-8-6-5-7-9-11-21/h12-13H,4-11H2,1-3H3,(H,19,22)
• InChIKey: JGDKMBNDSAKOEJ-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}propanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}propanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.327351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.760464
• LogD (pH = 7.4): 2.7690542
• Log P: 2.7691648
• 摩尔折射率: 89.9953 cm^3
• 极化性: 34.01512 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3