N-[(3-methoxyphenyl)methyl]-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 628104
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N(Cc2cc(OC)ccc2)CC(C)C)nc(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cc(C)nc(n1)C)CC(C)C
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-22(12-16-7-6-8-17(10-16)24-5)19(23)18-9-14(3)20-15(4)21-18/h6-10,13H,11-12H2,1-5H3
• InChIKey: CCVSVHJRUKQCBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-2,6-dimethyl-N-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: N-isobutyl-N-(3-methoxybenzyl)-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.144958
• LogD (pH = 7.4): 3.1450593
• Log P: 3.1450605
• 摩尔折射率: 95.258 cm^3
• 极化性: 36.222515 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6