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

• ChemBase编号: 499308
• 分子式: C18H14N4O4
• 平均质量: 350.32816
• 单一同位素质量: 350.10150495
• SMILES: n1c(c(C(=O)NCc2cc3c(OCO3)cc2)cnc1c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H14N4O4/c23-17(21-7-11-3-4-14-15(6-11)26-10-25-14)13-9-20-16(22-18(13)24)12-2-1-5-19-8-12/h1-6,8-9H,7,10H2,(H,21,23)(H,20,22,24)
• InChIKey: CULQIUUBWBTPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.579437
• LogD (pH = 7.4): 2.5871267
• Log P: 2.5874188
• 摩尔折射率: 102.6255 cm^3
• 极化性: 35.297554 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
• Acid pKa: 10.747511

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.61
• 极化表面积: 106.46 Å^2
• 可自由旋转的化学键: 4