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

• ChemBase编号: 222960
• 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)N)OCCC
• Canonical SMILES: CCCOc1c(cn(c1c1nc2c(n1C)ccc(c2)N)C)C(=O)N
• InChI: InChI=1S/C17H21N5O2/c1-4-7-24-15-11(16(19)23)9-21(2)14(15)17-20-12-8-10(18)5-6-13(12)22(17)3/h5-6,8-9H,4,7,18H2,1-3H3,(H2,19,23)
• InChIKey: OZFGMZOCJGOWAC-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)-1-methyl-4-propoxy-1H-pyrrole-3-carboxamide
• IUPAC传统名: 5-(5-amino-1-methyl-1,3-benzodiazol-2-yl)-1-methyl-4-propoxypyrrole-3-carboxamide

登记号

• PubChem SID: 164278870
• PubChem CID: 45490603

理论计算性质

• Acid pKa: 12.977274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9333065
• LogD (pH = 7.4): 1.4601678
• Log P: 1.474885
• 摩尔折射率: 104.0144 cm^3
• 极化性: 36.30448 Å^3
• 极化表面积: 101.09 Å^2
• 可自由旋转的化学键: 4
• 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