3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 689198
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(c3n4c(nn3)cccc4)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C20H22N8O/c1-2-27-18-15(23-20(27)21)11-14(12-22-18)19(29)26-9-6-13(7-10-26)17-25-24-16-5-3-4-8-28(16)17/h3-5,8,11-13H,2,6-7,9-10H2,1H3,(H2,21,23)
• InChIKey: FZPMEIVIEYVNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine-1-carbonyl)imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32591593
• LogD (pH = 7.4): 0.36124218
• Log P: 0.361713
• 摩尔折射率: 111.7865 cm^3
• 极化性: 40.829517 Å^3
• 极化表面积: 107.23 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -4.5
• 极化表面积: 107.23 Å^2
• 可自由旋转的化学键: 3