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

• ChemBase编号: 680320
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(nnc(o1)C)c1c(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)cccc1
• Canonical SMILES: Cc1nnc(o1)c1ccccc1c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5O/c1-13-25-26-21(27-13)17-9-5-4-8-15(17)18-12-19(23-14-6-2-3-7-14)24-20-16(18)10-11-22-20/h4-5,8-12,14H,2-3,6-7H2,1H3,(H2,22,23,24)
• InChIKey: CZJYHCDILNMIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0310998
• LogD (pH = 7.4): 3.412066
• Log P: 3.420235
• 摩尔折射率: 117.4648 cm^3
• 极化性: 41.7267 Å^3
• 极化表面积: 79.63 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: 2
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 4