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

• ChemBase编号: 759847
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(C(=O)N2CCOCC2)cc(c2c3c(nc(c2)NC2CCCC2)[nH]cc3)c[nH]1
• Canonical SMILES: O=C(c1[nH]cc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2)N1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c27-21(26-7-9-28-10-8-26)18-11-14(13-23-18)17-12-19(24-15-3-1-2-4-15)25-20-16(17)5-6-22-20/h5-6,11-13,15,23H,1-4,7-10H2,(H2,22,24,25)
• InChIKey: MMBSFCCNTAPESO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.964126
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9125522
• LogD (pH = 7.4): 2.3597095
• Log P: 2.3703375
• 摩尔折射率: 109.5795 cm^3
• 极化性: 42.41167 Å^3
• 极化表面积: 86.04 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: 3
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.43
• 极化表面积: 86.04 Å^2
• 可自由旋转的化学键: 4