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

• ChemBase编号: 418509
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1cnc(nc1)c1ncccc1)N(CCCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccccn1)CCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-16-8-9-19(13-17(16)2)28-12-6-11-26(3)22(27)18-14-24-21(25-15-18)20-7-4-5-10-23-20/h4-5,7-10,13-15H,6,11-12H2,1-3H3
• InChIKey: YHBIPXRQQOIGKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4715297
• LogD (pH = 7.4): 3.471567
• Log P: 3.4715674
• 摩尔折射率: 119.9763 cm^3
• 极化性: 41.93168 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: 2.98
• LOG S: -4.49
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7