N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 685436
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C17H19N5O3/c1-9-5-6-11-15(10(9)2)21-13(19-11)4-3-7-18-16(24)12-8-14(23)22-17(25)20-12/h5-6,8H,3-4,7H2,1-2H3,(H,18,24)(H,19,21)(H2,20,22,23,25)
• InChIKey: HFKHDFDCZQMEAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.819702
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.16132249
• LogD (pH = 7.4): 0.7871063
• Log P: 0.82548344
• 摩尔折射率: 92.3804 cm^3
• 极化性: 35.573174 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.86
• LOG S: -2.42
• 极化表面积: 123.5 Å^2
• 可自由旋转的化学键: 5