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

• ChemBase编号: 538424
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(N2CCOCC2)ncn1)NC1CCCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N6O/c1-2-4-14(3-1)24-18-11-16(15-5-6-21-20(15)25-18)17-12-19(23-13-22-17)26-7-9-27-10-8-26/h5-6,11-14H,1-4,7-10H2,(H2,21,24,25)
• InChIKey: DSFGRSKHGHFYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.837489
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0918968
• LogD (pH = 7.4): 3.235125
• Log P: 3.237301
• 摩尔折射率: 107.1058 cm^3
• 极化性: 41.225163 Å^3
• 极化表面积: 78.96 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: 2.24
• LOG S: -3.77
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4