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

• ChemBase编号: 502071
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CCC1)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCCN(CC1)C
• InChI: InChI=1S/C15H22N6O/c1-3-21-13-12(18-15(21)16)9-11(10-17-13)14(22)20-6-4-5-19(2)7-8-20/h9-10H,3-8H2,1-2H3,(H2,16,18)
• InChIKey: PZODKZXDFASPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(4-methyl-1,4-diazepane-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-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): -2.1950235
• LogD (pH = 7.4): -0.4539568
• Log P: 0.050173443
• 摩尔折射率: 86.3705 cm^3
• 极化性: 32.514553 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.46
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 2