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

• ChemBase编号: 702409
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)Oc1cnccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-2-25-17-16(23-19(25)20)10-13(11-22-17)18(26)24-8-5-14(6-9-24)27-15-4-3-7-21-12-15/h3-4,7,10-12,14H,2,5-6,8-9H2,1H3,(H2,20,23)
• InChIKey: KWEMCYZSTLWUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(pyridin-3-yloxy)piperidin-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): 0.47378555
• LogD (pH = 7.4): 0.5762169
• Log P: 0.5776329
• 摩尔折射率: 101.2823 cm^3
• 极化性: 38.529015 Å^3
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.7
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 4