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

• ChemBase编号: 728973
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(c(cn1)C(NC(=O)c1occc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ccco1
• InChI: InChI=1S/C19H26N4O2/c1-14(21-18(24)17-9-8-12-25-17)16-13-20-19(22-15(16)2)23-10-6-4-3-5-7-11-23/h8-9,12-14H,3-7,10-11H2,1-2H3,(H,21,24)
• InChIKey: KWOPEWDJHNVGLI-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}furan-2-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}furan-2-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.074498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.974351
• LogD (pH = 7.4): 2.9829395
• Log P: 2.98305
• 摩尔折射率: 98.4298 cm^3
• 极化性: 36.593502 Å^3
• 极化表面积: 71.26 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: 3.53
• LOG S: -5.55
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4