6-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole

• ChemBase编号: 464148
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(C(=O)c2nccnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1cnccn1
• InChI: InChI=1S/C17H17N5O/c1-11-4-5-12-13(9-11)21-16(20-12)15-3-2-8-22(15)17(23)14-10-18-6-7-19-14/h4-7,9-10,15H,2-3,8H2,1H3,(H,20,21)
• InChIKey: LXFYBODAMKNPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-3H-1,3-benzodiazole
• 别名: 6-methyl-2-[1-(2-pyrazinylcarbonyl)-2-pyrrolidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2745998
• LogD (pH = 7.4): 1.4342808
• Log P: 1.4368166
• 摩尔折射率: 85.4216 cm^3
• 极化性: 33.681774 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.64
• LOG S: -1.99
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2