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

• ChemBase编号: 531896
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(c(cn1)C(NC(=O)c1ccncc1)C)C)N1CCCCCCC1
• Canonical SMILES: CC(c1cnc(nc1C)N1CCCCCCC1)NC(=O)c1ccncc1
• InChI: InChI=1S/C20H27N5O/c1-15(23-19(26)17-8-10-21-11-9-17)18-14-22-20(24-16(18)2)25-12-6-4-3-5-7-13-25/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,23,26)
• InChIKey: DUZPRFPONFMHTO-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}pyridine-4-carboxamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.207324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6933718
• LogD (pH = 7.4): 2.7049816
• Log P: 2.705131
• 摩尔折射率: 103.882 cm^3
• 极化性: 38.812115 Å^3
• 极化表面积: 71.01 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: 3.6
• LOG S: -5.35
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4