N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 838588
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1c(c(C(=O)NCc2cc3c(OCCCO3)cc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H18N4O4/c25-19(15-12-22-18(24-20(15)26)14-3-1-6-21-11-14)23-10-13-4-5-16-17(9-13)28-8-2-7-27-16/h1,3-6,9,11-12H,2,7-8,10H2,(H,23,25)(H,22,24,26)
• InChIKey: ICDOAXGYSHXCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-hydroxy-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.747618
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.3996997
• LogD (pH = 7.4): 2.4073896
• Log P: 2.4076817
• 摩尔折射率: 112.6814 cm^3
• 极化性: 38.97075 Å^3
• 极化表面积: 106.46 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: 7
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.98
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 4