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

• ChemBase编号: 650995
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: n1c(c(C(=O)NCCC2Oc3c(OC2)cccc3)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H18N4O4/c25-19(15-11-23-18(24-20(15)26)13-4-3-8-21-10-13)22-9-7-14-12-27-16-5-1-2-6-17(16)28-14/h1-6,8,10-11,14H,7,9,12H2,(H,22,25)(H,23,24,26)
• InChIKey: OSMZLAHZHZBHFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.75216
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.529296
• LogD (pH = 7.4): 2.5369885
• Log P: 2.5372787
• 摩尔折射率: 111.828 cm^3
• 极化性: 38.975193 Å^3
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 5
• 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: 5