N-[(2-phenoxypyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 581583
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1c(nccc1C(=O)NCc1c(Oc2ccccc2)nccc1)C(C)C
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14(2)18-21-12-10-17(24-18)19(25)23-13-15-7-6-11-22-20(15)26-16-8-4-3-5-9-16/h3-12,14H,13H2,1-2H3,(H,23,25)
• InChIKey: PMLYKOJOIJNILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenoxypyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-isopropyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.831488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7145903
• LogD (pH = 7.4): 3.7146664
• Log P: 3.7146676
• 摩尔折射率: 99.1612 cm^3
• 极化性: 37.690456 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6