2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 626118
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(c1nc(nc(c1)C)N)N(Cc1cc(c(cc1)OC)OC)C(COC)C
• Canonical SMILES: COCC(N(C(=O)c1cc(C)nc(n1)N)Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C19H26N4O4/c1-12-8-15(22-19(20)21-12)18(24)23(13(2)11-25-3)10-14-6-7-16(26-4)17(9-14)27-5/h6-9,13H,10-11H2,1-5H3,(H2,20,21,22)
• InChIKey: SVTZLCBJTKPNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(3,4-dimethoxyphenyl)methyl]-N-(1-methoxypropan-2-yl)-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-(3,4-dimethoxybenzyl)-N-(2-methoxy-1-methylethyl)-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.17563
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4925722
• LogD (pH = 7.4): 1.4935263
• Log P: 1.4935385
• 摩尔折射率: 103.4613 cm^3
• 极化性: 38.847374 Å^3
• 极化表面积: 99.8 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: 1
• Log P: 1.37
• LOG S: -3.1
• 极化表面积: 99.8 Å^2
• 可自由旋转的化学键: 8