N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 824516
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1ccc(cc1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1cncnc1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C18H23N3O2/c1-14-5-7-16(8-6-14)12-21(9-4-10-23-3)18(22)17-11-19-13-20-15(17)2/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: WCRMBXWDKWHJLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-4-methyl-N-[(4-methylphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-(3-methoxypropyl)-4-methyl-N-(4-methylbenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7299546
• LogD (pH = 7.4): 1.7299765
• Log P: 1.7299768
• 摩尔折射率: 91.7483 cm^3
• 极化性: 34.39423 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: 1.35
• LOG S: -2.64
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7