N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 515676
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(c1cc2c(OCCCO2)cc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1ccc2c(c1)OCCCO2)C
• InChI: InChI=1S/C21H20N4O3/c1-14(15-5-6-18-19(10-15)28-9-3-8-27-18)25-21(26)17-12-23-20(24-13-17)16-4-2-7-22-11-16/h2,4-7,10-14H,3,8-9H2,1H3,(H,25,26)
• InChIKey: SUKFFZIUIMICLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.185884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8129319
• LogD (pH = 7.4): 1.821145
• Log P: 1.8212516
• 摩尔折射率: 114.8058 cm^3
• 极化性: 40.18288 Å^3
• 极化表面积: 86.23 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4