N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 434594
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(oc2c1cc(C(C)(C)C)cc2)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nc2c(o1)ccc(c2)C(C)(C)C
• InChI: InChI=1S/C19H23N5O2/c1-5-20-18-22-9-12(10-23-18)17(25)21-11-16-24-14-8-13(19(2,3)4)6-7-15(14)26-16/h6-10H,5,11H2,1-4H3,(H,21,25)(H,20,22,23)
• InChIKey: NXMUQHWJUMHIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.338721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3216493
• LogD (pH = 7.4): 2.3217378
• Log P: 2.3217394
• 摩尔折射率: 100.8564 cm^3
• 极化性: 38.413258 Å^3
• 极化表面积: 92.94 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: 2.82
• LOG S: -4.18
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6