6-amino-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 712267
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1cnc(cc1)N)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1ccc(nc1)N)C
• InChI: InChI=1S/C17H19N5O2/c1-22(17(23)11-3-6-15(18)19-10-11)8-7-16-20-13-5-4-12(24-2)9-14(13)21-16/h3-6,9-10H,7-8H2,1-2H3,(H2,18,19)(H,20,21)
• InChIKey: VAFHPJYIJACPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-N-methylpyridine-3-carboxamide
• 别名: 6-amino-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34019294
• LogD (pH = 7.4): 0.9685514
• Log P: 0.98233664
• 摩尔折射率: 91.7995 cm^3
• 极化性: 35.3498 Å^3
• 极化表面积: 97.13 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.02
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 5