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

• ChemBase编号: 355864
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)c1ncc(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ncc(nc1)C)CCc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H21N5O/c1-4-23(18(24)16-11-19-13(3)10-20-16)8-7-17-21-14-6-5-12(2)9-15(14)22-17/h5-6,9-11H,4,7-8H2,1-3H3,(H,21,22)
• InChIKey: MTRWFEFPNYJMMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.075915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1042448
• LogD (pH = 7.4): 1.534088
• Log P: 1.5442537
• 摩尔折射率: 92.1748 cm^3
• 极化性: 36.179104 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.37
• LOG S: -2.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5