N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 315690
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nc(c(cn1)C(NC(=O)CCc1nccnc1)C)C)N1CCCCCCC1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)N1CCCCCCC1)C)CCc1cnccn1
• InChI: InChI=1S/C21H30N6O/c1-16(25-20(28)9-8-18-14-22-10-11-23-18)19-15-24-21(26-17(19)2)27-12-6-4-3-5-7-13-27/h10-11,14-16H,3-9,12-13H2,1-2H3,(H,25,28)
• InChIKey: CASQLADOTVLVFN-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}-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}-3-(pyrazin-2-yl)propanamide
• 别名: N-{1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.894902
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7774032
• LogD (pH = 7.4): 1.7859979
• Log P: 1.7861086
• 摩尔折射率: 109.9537 cm^3
• 极化性: 41.819 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.02
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6