N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine

• ChemBase编号: 635264
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c2c(CNc3nnc(cc3)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1ccc(nn1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H16N6/c1-13-8-9-17(23-22-13)20-11-14-5-4-10-19-18(14)24-12-21-15-6-2-3-7-16(15)24/h2-10,12H,11H2,1H3,(H,20,23)
• InChIKey: VKUIAIYRULEFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine
• IUPAC传统名: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine
• 别名: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6-methylpyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 17.942455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0664399
• LogD (pH = 7.4): 2.240908
• Log P: 2.24356
• 摩尔折射率: 105.5365 cm^3
• 极化性: 35.91738 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.89
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4