3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 633271
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1(c(nc2c1nccc2)CCC(=O)N1CC(N2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1)CCc1nc2c(n1C)nccc2
• InChI: InChI=1S/C19H27N5O/c1-22-17(21-16-7-4-10-20-19(16)22)8-9-18(25)24-13-5-6-15(14-24)23-11-2-3-12-23/h4,7,10,15H,2-3,5-6,8-9,11-14H2,1H3
• InChIKey: HBUPAGURNZRSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-methyl-3H-imidazo[4,5-b]pyridin-2-yl}-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-{3-methylimidazo[4,5-b]pyridin-2-yl}-1-[3-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 3-methyl-2-{3-oxo-3-[3-(1-pyrrolidinyl)-1-piperidinyl]propyl}-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1679912
• LogD (pH = 7.4): -0.66382986
• Log P: 1.1113132
• 摩尔折射率: 97.3818 cm^3
• 极化性: 38.226974 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.84
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4