N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 680350
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(cc(nc1C)CNC(=O)C1N(C)CCCCC1)O
• Canonical SMILES: Oc1cc(CNC(=O)C2CCCCCN2C)nc(n1)C
• InChI: InChI=1S/C14H22N4O2/c1-10-16-11(8-13(19)17-10)9-15-14(20)12-6-4-3-5-7-18(12)2/h8,12H,3-7,9H2,1-2H3,(H,15,20)(H,16,17,19)
• InChIKey: MAYVRRRVWMUHBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-1-methylazepane-2-carboxamide
• 别名: N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.941323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0640777
• LogD (pH = 7.4): 0.701065
• Log P: 1.3508558
• 摩尔折射率: 76.9534 cm^3
• 极化性: 29.5044 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3