6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 636886
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(=O)[nH]c(cc1C(C)(C)C)C(=O)NCc1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C17H19N5O3/c1-17(2,3)13-7-12(21-16(25)22-13)14(23)18-8-9-4-5-10-11(6-9)20-15(24)19-10/h4-7H,8H2,1-3H3,(H,18,23)(H2,19,20,24)(H,21,22,25)
• InChIKey: ITVHUGYXERPFDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-2-oxo-N-[(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)methyl]-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-2-oxo-N-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.565555
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3498704
• LogD (pH = 7.4): 1.324876
• Log P: 1.3502017
• 摩尔折射率: 95.8313 cm^3
• 极化性: 34.398815 Å^3
• 极化表面积: 111.69 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: 4
• 质子供体: 4
• Log P: -0.7
• LOG S: -2.4
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 4