N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 328974
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(c1c(nc(nc1)C)C)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1cnc(nc1C)C)C1CCCC1)OC
• InChI: InChI=1S/C21H27N3O3/c1-14-19(12-22-15(2)23-14)21(25)24(17-7-5-6-8-17)13-16-11-18(26-3)9-10-20(16)27-4/h9-12,17H,5-8,13H2,1-4H3
• InChIKey: NIWATDMZRTWYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.613981
• LogD (pH = 7.4): 2.6142287
• Log P: 2.6142318
• 摩尔折射率: 104.7622 cm^3
• 极化性: 39.85555 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.64
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6