2-tert-butyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 314461
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1cnc(nc1O)C(C)(C)C)C
• InChI: InChI=1S/C18H27N5O2/c1-7-8-23-12(3)13(11(2)22-23)9-19-15(24)14-10-20-17(18(4,5)6)21-16(14)25/h10H,7-9H2,1-6H3,(H,19,24)(H,20,21,25)
• InChIKey: VFBIKMPGPHIRGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.881908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.607329
• LogD (pH = 7.4): 3.6091025
• Log P: 3.609266
• 摩尔折射率: 109.8484 cm^3
• 极化性: 36.503967 Å^3
• 极化表面积: 92.93 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: 2.67
• LOG S: -4.0
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6