2-amino-N,3-diethyl-N-[2-(phenylsulfanyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 650066
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nc2c1ncc(C(=O)N(CCSc1ccccc1)CC)c2)N)CC
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)nc(n2CC)N)CCSc1ccccc1
• InChI: InChI=1S/C19H23N5OS/c1-3-23(10-11-26-15-8-6-5-7-9-15)18(25)14-12-16-17(21-13-14)24(4-2)19(20)22-16/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,20,22)
• InChIKey: BKQFKUULSIHWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N,3-diethyl-N-[2-(phenylsulfanyl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N,3-diethyl-N-[2-(phenylsulfanyl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N,3-diethyl-N-[2-(phenylthio)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.634549
• LogD (pH = 7.4): 2.6696863
• Log P: 2.6701546
• 摩尔折射率: 107.2547 cm^3
• 极化性: 40.66567 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.92
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7