6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 746906
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O3/c1-9-4-5-10-11(7-9)19-15(18-10)13-3-2-6-22(13)16(24)12-8-14(23)21-17(25)20-12/h4-5,7-8,13H,2-3,6H2,1H3,(H,18,19)(H2,20,21,23,25)
• InChIKey: SUHMYVRRWBQBCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.811751
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4653898
• LogD (pH = 7.4): 0.6089854
• Log P: 0.6278179
• 摩尔折射率: 90.0678 cm^3
• 极化性: 34.92722 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.25
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 2