4-hydroxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrimidine-5-carboxamide

• ChemBase编号: 702547
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N3O3/c1-10-18-9-14(17(22)20-10)16(21)19-8-13-6-11-4-3-5-12(11)7-15(13)23-2/h6-7,9H,3-5,8H2,1-2H3,(H,19,21)(H,18,20,22)
• InChIKey: CSUPSQCGMCEYBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.94216
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0440767
• LogD (pH = 7.4): 3.0439613
• Log P: 3.0440822
• 摩尔折射率: 87.5732 cm^3
• 极化性: 32.364395 Å^3
• 极化表面积: 84.34 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: 2
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4