N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 841213
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1c(c(C(=O)NC(c2cc3c(OCCO3)cc2)C)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NC(c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H18N4O4/c1-12(14-2-3-16-17(10-14)28-9-8-27-16)23-19(25)15-11-22-18(24-20(15)26)13-4-6-21-7-5-13/h2-7,10-12H,8-9H2,1H3,(H,23,25)(H,22,24,26)
• InChIKey: OOXNMRQACXEKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-hydroxy-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778327
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.7434459
• LogD (pH = 7.4): 2.7449229
• Log P: 2.7451208
• 摩尔折射率: 112.2348 cm^3
• 极化性: 38.968533 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: 2.14
• LOG S: -3.79
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 4