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

• ChemBase编号: 782336
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(N3CCCC3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C18H26N6O/c1-2-24-16-15(21-18(24)19)11-13(12-20-16)17(25)23-9-5-14(6-10-23)22-7-3-4-8-22/h11-12,14H,2-10H2,1H3,(H2,19,21)
• InChIKey: QLYCHGVYFUUEQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-[(4-pyrrolidin-1-ylpiperidin-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): -2.8822255
• LogD (pH = 7.4): -1.7155994
• Log P: 0.5756977
• 摩尔折射率: 98.4471 cm^3
• 极化性: 37.30733 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: 0.09
• LOG S: -2.54
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3