2-cyclopropyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 532305
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: c1(CN(C(=O)c2c(nc(nc2)C2CC2)O)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C1CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C15H18N4O3/c1-8-12(9(2)22-18-8)7-19(3)15(21)11-6-16-13(10-4-5-10)17-14(11)20/h6,10H,4-5,7H2,1-3H3,(H,16,17,20)
• InChIKey: OSKYEWZENNFVAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(3,5-dimethylisoxazol-4-yl)methyl]-4-hydroxy-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.890448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0619454
• LogD (pH = 7.4): 2.0618546
• Log P: 2.0619917
• 摩尔折射率: 81.7079 cm^3
• 极化性: 29.578726 Å^3
• 极化表面积: 92.35 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: 1
• Log P: -0.42
• LOG S: -2.36
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4