N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 791334
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(C(=O)NC(c2c(nc(nc2)N2CCCCCCC2)C)C)c(=O)[nH]cnc1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C19H26N6O2/c1-13(23-18(27)16-10-20-12-22-17(16)26)15-11-21-19(24-14(15)2)25-8-6-4-3-5-7-9-25/h10-13H,3-9H2,1-2H3,(H,23,27)(H,20,22,26)
• InChIKey: LVIQYGMUCOSUIR-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}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[1-(2-azocan-1-yl-4-methylpyrimidin-5-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.15429
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.312649
• LogD (pH = 7.4): 1.3146151
• Log P: 1.3214352
• 摩尔折射率: 103.6582 cm^3
• 极化性: 38.695564 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.91
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 4