N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

• ChemBase编号: 606254
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: [nH]1c(=O)cc(nc1CNC(=O)C(Oc1cc2c(cc1)CCCC2)CC)C
• Canonical SMILES: CCC(C(=O)NCc1nc(C)cc(=O)[nH]1)Oc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25N3O3/c1-3-17(20(25)21-12-18-22-13(2)10-19(24)23-18)26-16-9-8-14-6-4-5-7-15(14)11-16/h8-11,17H,3-7,12H2,1-2H3,(H,21,25)(H,22,23,24)
• InChIKey: TUSSVJDLFQBVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• IUPAC传统名: N-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
• 别名: N-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

理论计算性质

JChem

• Acid pKa: 9.111406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.648047
• LogD (pH = 7.4): 2.6407516
• Log P: 2.64815
• 摩尔折射率: 100.4345 cm^3
• 极化性: 38.083275 Å^3
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6