3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase编号: 562222
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c12c(ccn1C)c(c1nnc(N3CCN(CC3)C)cc1)ccn2
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H20N6/c1-21-9-11-23(12-10-21)16-4-3-15(19-20-16)13-5-7-18-17-14(13)6-8-22(17)2/h3-8H,9-12H2,1-2H3
• InChIKey: MHJLLENTZMLBTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5499414
• Log P: 1.8307278
• 摩尔折射率: 93.0997 cm^3
• 极化性: 36.082348 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.02737651

Provided by Chembridge

• Log P: 1.78
• LOG S: -1.96
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0