N-methyl-2-(phenylamino)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 584867
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(noc2c1CCCC2)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C20H21N5O2/c1-25(13-17-16-9-5-6-10-18(16)27-24-17)19(26)14-11-21-20(22-12-14)23-15-7-3-2-4-8-15/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,22,23)
• InChIKey: CGLFDMMBBMTQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(phenylamino)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2-(phenylamino)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-methyl-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.810438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8532717
• LogD (pH = 7.4): 2.8532763
• Log P: 2.853278
• 摩尔折射率: 103.0724 cm^3
• 极化性: 37.86326 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.1
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5