N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide

• ChemBase编号: 841017
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: n1c(cc([nH]1)CN(C(=O)CCc1c(nc(nc1C)O)C)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N5O2/c1-11-14(12(2)20-17(25)19-11)7-8-16(24)23(6)10-13-9-15(22-21-13)18(3,4)5/h9H,7-8,10H2,1-6H3,(H,21,22)(H,19,20,25)
• InChIKey: LISSZJUADFMHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.328466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2894187
• LogD (pH = 7.4): 2.2899802
• Log P: 2.2899878
• 摩尔折射率: 97.8278 cm^3
• 极化性: 36.794754 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.28
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6