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

• ChemBase编号: 850809
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(c(cn1)C(NC(=O)C(=O)NC(C)C)C)C)N1CCCCCCC1
• Canonical SMILES: CC(NC(=O)C(=O)NC(c1cnc(nc1C)N1CCCCCCC1)C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)21-17(25)18(26)22-14(3)16-12-20-19(23-15(16)4)24-10-8-6-5-7-9-11-24/h12-14H,5-11H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: ZIFDCFQDYCOUNX-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}-N-(propan-2-yl)ethanediamide
• IUPAC传统名: N'-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-N-isopropylethanediamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-N'-isopropylethanediamide

理论计算性质

JChem

• Acid pKa: 12.093788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2096405
• LogD (pH = 7.4): 2.2182212
• Log P: 2.2183397
• 摩尔折射率: 103.0496 cm^3
• 极化性: 38.92268 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 3.15
• LOG S: -4.53
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5