6-(4-cyclohexylpiperazine-1-carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 827889
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC1)C1CCCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H28N6O/c1-2-25-17-16(22-19(25)20)12-14(13-21-17)18(26)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h12-13,15H,2-11H2,1H3,(H2,20,22)
• InChIKey: IUNDFBQDYRCQCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-cyclohexylpiperazine-1-carbonyl)-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 6-(4-cyclohexylpiperazine-1-carbonyl)-3-ethylimidazo[4,5-b]pyridin-2-amine
• 别名: 6-[(4-cyclohexylpiperazin-1-yl)carbonyl]-3-ethyl-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63232785
• LogD (pH = 7.4): 1.1468974
• Log P: 1.7894843
• 摩尔折射率: 102.5193 cm^3
• 极化性: 39.14736 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -3.06
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3