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

• ChemBase编号: 412290
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(nc(c(cn1)C(NC(=O)CCC(=O)N)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CCC(=O)N
• InChI: InChI=1S/C18H29N5O2/c1-13(21-17(25)9-8-16(19)24)15-12-20-18(22-14(15)2)23-10-6-4-3-5-7-11-23/h12-13H,3-11H2,1-2H3,(H2,19,24)(H,21,25)
• InChIKey: IJCLGSGEMVFRCM-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}butanediamide
• IUPAC传统名: N'-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}succinamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.079043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0778482
• LogD (pH = 7.4): 1.0864384
• Log P: 1.0865492
• 摩尔折射率: 98.0839 cm^3
• 极化性: 37.08578 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.79
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6