N-ethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine

• ChemBase编号: 677545
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c12c(ccn1C)c(c1nnc(NCC)cc1)ccn2
• Canonical SMILES: CCNc1ccc(nn1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H15N5/c1-3-15-13-5-4-12(17-18-13)10-6-8-16-14-11(10)7-9-19(14)2/h4-9H,3H2,1-2H3,(H,15,18)
• InChIKey: CKCONXIUVHZSRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine
• IUPAC传统名: N-ethyl-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-amine
• 别名: N-ethyl-6-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 19.582823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6960822
• LogD (pH = 7.4): 1.7050352
• Log P: 1.7051504
• 摩尔折射率: 77.5634 cm^3
• 极化性: 29.7624 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3