N-[(2-phenoxypyridin-3-yl)methyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 404136
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(CNC(=O)c2cnc(nc2)C(C)C)cccn1)Oc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C20H20N4O2/c1-14(2)18-22-12-16(13-23-18)19(25)24-11-15-7-6-10-21-20(15)26-17-8-4-3-5-9-17/h3-10,12-14H,11H2,1-2H3,(H,24,25)
• InChIKey: LEAUECFPGGVMJQ-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-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-[(2-phenoxypyridin-3-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.021675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3274796
• LogD (pH = 7.4): 3.3275526
• Log P: 3.3275545
• 摩尔折射率: 99.5332 cm^3
• 极化性: 37.686665 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: 2.27
• LOG S: -3.68
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6