5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide

• ChemBase编号: 222793
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2nc3c(n2C)ccc(c3)N)c(c(cn1C)C(=O)NCC)OC
• Canonical SMILES: CCNC(=O)c1cn(c(c1OC)c1nc2c(n1C)ccc(c2)N)C
• InChI: InChI=1S/C17H21N5O2/c1-5-19-17(23)11-9-21(2)14(15(11)24-4)16-20-12-8-10(18)6-7-13(12)22(16)3/h6-9H,5,18H2,1-4H3,(H,19,23)
• InChIKey: YGYFSYMTIUATQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-amino-1-methyl-1H-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methyl-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-N-ethyl-4-methoxy-1-methylpyrrole-3-carboxamide

登记号

• PubChem SID: 164278703
• PubChem CID: 45490478

理论计算性质

• Acid pKa: 13.44992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6329902
• LogD (pH = 7.4): 1.1612442
• Log P: 1.1760387
• 摩尔折射率: 104.3871 cm^3
• 极化性: 36.3044 Å^3
• 极化表面积: 87.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds