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

• ChemBase编号: 609080
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(N2CCCC2)cc1)NCCOC
• Canonical SMILES: COCCNc1cc(c2ccc(nn2)N2CCCC2)c2c(n1)[nH]cc2
• InChI: InChI=1S/C18H22N6O/c1-25-11-8-19-16-12-14(13-6-7-20-18(13)21-16)15-4-5-17(23-22-15)24-9-2-3-10-24/h4-7,12H,2-3,8-11H2,1H3,(H2,19,20,21)
• InChIKey: RORKGGXLILBDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.817989
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0558496
• LogD (pH = 7.4): 2.184072
• Log P: 2.1859899
• 摩尔折射率: 101.2447 cm^3
• 极化性: 38.278275 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.62
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6