N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 317356
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(c1c(ncnc1)C)N(Cc1cc(cc(c1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1cncnc1C)Cc1cc(OC)cc(c1)OC)C
• InChI: InChI=1S/C19H25N3O4/c1-13(11-24-3)22(19(23)18-9-20-12-21-14(18)2)10-15-6-16(25-4)8-17(7-15)26-5/h6-9,12-13H,10-11H2,1-5H3
• InChIKey: JMXCXOBIVQLSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-4-methylpyrimidine-5-carboxamide
• 别名: N-(3,5-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2578061
• LogD (pH = 7.4): 1.2578279
• Log P: 1.2578281
• 摩尔折射率: 99.1869 cm^3
• 极化性: 37.68942 Å^3
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 8