N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 702968
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(nc1)c1ccncc1)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C22H24N4O2/c1-16-6-4-7-17(2)20(16)28-13-5-12-26(3)22(27)19-14-24-21(25-15-19)18-8-10-23-11-9-18/h4,6-11,14-15H,5,12-13H2,1-3H3
• InChIKey: SJMZZUVTMQZJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.082508
• LogD (pH = 7.4): 3.0844297
• Log P: 3.0844543
• 摩尔折射率: 120.3483 cm^3
• 极化性: 41.92565 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: 2.44
• LOG S: -4.03
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7