N,4-dimethyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 476774
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(CCCOc2c(C)cccc2)C)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)c1cccnc1)CCCOc1ccccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-8-4-5-10-20(16)28-13-7-12-26(3)22(27)19-15-24-21(25-17(19)2)18-9-6-11-23-14-18/h4-6,8-11,14-15H,7,12-13H2,1-3H3
• InChIKey: ZNKVZZOJVPQRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N,4-dimethyl-N-[3-(2-methylphenoxy)propyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N,4-dimethyl-N-[3-(2-methylphenoxy)propyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7770638
• LogD (pH = 7.4): 2.7852693
• Log P: 2.785375
• 摩尔折射率: 119.8986 cm^3
• 极化性: 41.925663 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.19
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7