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

• ChemBase编号: 704152
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c12c(ccn1C)c(c1nnc(NC3CC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C15H15N5/c1-20-9-7-12-11(6-8-16-15(12)20)13-4-5-14(19-18-13)17-10-2-3-10/h4-10H,2-3H2,1H3,(H,17,19)
• InChIKey: KKIPVJRPWCKLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.470352
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8054
• LogD (pH = 7.4): 1.813799
• Log P: 1.813907
• 摩尔折射率: 80.026 cm^3
• 极化性: 30.869446 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: 2.39
• LOG S: -3.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3