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

• ChemBase编号: 683959
• 分子式: C20H24N6S
• 平均质量: 380.50976
• 单一同位素质量: 380.1783158
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(N2CCSCC2)cc1)NC1CCCC1
• Canonical SMILES: S1CCN(CC1)c1ccc(nn1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C20H24N6S/c1-2-4-14(3-1)22-18-13-16(15-7-8-21-20(15)23-18)17-5-6-19(25-24-17)26-9-11-27-12-10-26/h5-8,13-14H,1-4,9-12H2,(H2,21,22,23)
• InChIKey: UFHJVILMJLAKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[6-(thiomorpholin-4-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(6-thiomorpholin-4-ylpyridazin-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.8176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4159474
• LogD (pH = 7.4): 3.5411627
• Log P: 3.5430284
• 摩尔折射率: 114.4335 cm^3
• 极化性: 43.61577 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.61
• LOG S: -4.2
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4