N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 349240
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cncnc1C)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N3O2/c1-15-19(12-21-14-22-15)20(24)23(2)13-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3
• InChIKey: VABXTMQFFDWUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[(4-phenoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-N-(4-phenoxybenzyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7038362
• LogD (pH = 7.4): 2.7038581
• Log P: 2.7038584
• 摩尔折射率: 97.039 cm^3
• 极化性: 36.739624 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.89
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5