N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 529079
• 分子式: C19H16N4O3
• 平均质量: 348.35534
• 单一同位素质量: 348.12224039
• SMILES: c1(C(=O)NCC2Oc3c(OC2)cccc3)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H16N4O3/c24-19(14-9-21-18(22-10-14)13-5-7-20-8-6-13)23-11-15-12-25-16-3-1-2-4-17(16)26-15/h1-10,15H,11-12H2,(H,23,24)
• InChIKey: ILTHPLQWPMMSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.106672
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4653445
• LogD (pH = 7.4): 1.4672734
• Log P: 1.4672987
• 摩尔折射率: 104.6682 cm^3
• 极化性: 36.50768 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: 1.28
• LOG S: -2.83
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 4