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

• ChemBase编号: 773499
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(nc(c(cn1)C(NC(=O)C(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(C(C)C)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C18H30N4O/c1-13(2)17(23)20-14(3)16-12-19-18(21-15(16)4)22-10-8-6-5-7-9-11-22/h12-14H,5-11H2,1-4H3,(H,20,23)
• InChIKey: PRDYACOOBSNMJO-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-methylpropanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-2-methylpropanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 15.330266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3034503
• LogD (pH = 7.4): 3.3120406
• Log P: 3.3121512
• 摩尔折射率: 94.5698 cm^3
• 极化性: 35.85625 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: 3.31
• LOG S: -4.78
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3