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

• ChemBase编号: 372391
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)c1cnc(nc1)CC)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CCc1nc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C18H21N5O2/c1-4-16-19-10-12(11-20-16)18(24)23(2)8-7-17-21-14-6-5-13(25-3)9-15(14)22-17/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,22)
• InChIKey: CBGGWQWFGMYMBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.138745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2062325
• LogD (pH = 7.4): 1.6550741
• Log P: 1.6659462
• 摩尔折射率: 94.8581 cm^3
• 极化性: 36.92863 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.68
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6