2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 319933
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(c(C(=O)NCc2ncc(nc2)C)cnc1C(C)(C)C)O
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9-5-17-10(6-16-9)7-18-12(21)11-8-19-14(15(2,3)4)20-13(11)22/h5-6,8H,7H2,1-4H3,(H,18,21)(H,19,20,22)
• InChIKey: VYAARCVTFKXEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.878174
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9585787
• LogD (pH = 7.4): 1.9584571
• Log P: 1.9585974
• 摩尔折射率: 81.6867 cm^3
• 极化性: 30.719011 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.0
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 4