N-(2,3-dihydro-1H-inden-2-yl)-2,6-dimethoxy-N-methylpyrimidine-4-carboxamide

• ChemBase编号: 424868
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: C(=O)(c1nc(nc(c1)OC)OC)N(C1Cc2c(C1)cccc2)C
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N(C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C17H19N3O3/c1-20(13-8-11-6-4-5-7-12(11)9-13)16(21)14-10-15(22-2)19-17(18-14)23-3/h4-7,10,13H,8-9H2,1-3H3
• InChIKey: MYPBJWREZJLJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2,6-dimethoxy-N-methylpyrimidine-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2,6-dimethoxy-N-methylpyrimidine-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2,6-dimethoxy-N-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.804269
• LogD (pH = 7.4): 2.804269
• Log P: 2.804269
• 摩尔折射率: 86.7554 cm^3
• 极化性: 32.67258 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.37
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4