N-cyclopentyl-4-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 489696
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12nc(cc(c1cc[nH]2)c1ncc(CN2CCOCC2)cc1)NC1CCCC1
• Canonical SMILES: O1CCN(CC1)Cc1ccc(nc1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-4-17(3-1)25-21-13-19(18-7-8-23-22(18)26-21)20-6-5-16(14-24-20)15-27-9-11-28-12-10-27/h5-8,13-14,17H,1-4,9-12,15H2,(H2,23,25,26)
• InChIKey: PEYHLYPKVNFPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[5-(morpholin-4-ylmethyl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-[5-(4-morpholinylmethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.8415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8105663
• LogD (pH = 7.4): 3.1022544
• Log P: 3.1820345
• 摩尔折射率: 112.0852 cm^3
• 极化性: 44.376297 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -2.92
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 5