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

• ChemBase编号: 515308
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(nc(c(cn1)C(NC(=O)C1CCOCC1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(C1CCOCC1)NC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-15(22-19(25)17-8-12-26-13-9-17)18-14-21-20(23-16(18)2)24-10-6-4-3-5-7-11-24/h14-15,17H,3-13H2,1-2H3,(H,22,25)
• InChIKey: FAQNPARIVZNVAO-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}oxane-4-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}oxane-4-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.480934
• LogD (pH = 7.4): 2.4895241
• Log P: 2.4896348
• 摩尔折射率: 104.1191 cm^3
• 极化性: 39.509544 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.56
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4