N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 706152
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1c(ncnc1)CCC)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C(Cc1ccccc1OC)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-8-17-16(12-20-13-21-17)19(23)22(3)14(2)11-15-9-6-7-10-18(15)24-4/h6-7,9-10,12-14H,5,8,11H2,1-4H3
• InChIKey: YAMLZZMBLHHISC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-4-propylpyrimidine-5-carboxamide
• 别名: N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8962245
• LogD (pH = 7.4): 2.8962405
• Log P: 2.8962407
• 摩尔折射率: 95.6631 cm^3
• 极化性: 36.297234 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.64
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7