2-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 460676
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1n(c(=O)ccc1c1c2c(nc(c1)NCc1cnccc1)[nH]cc2)C
• Canonical SMILES: Cn1nc(ccc1=O)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H16N6O/c1-24-17(25)5-4-15(23-24)14-9-16(22-18-13(14)6-8-20-18)21-11-12-3-2-7-19-10-12/h2-10H,11H2,1H3,(H2,20,21,22)
• InChIKey: CRLKXQURCCDLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3-one
• 别名: 2-methyl-6-{6-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 14.824366
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2063854
• LogD (pH = 7.4): 1.4032577
• Log P: 1.4061466
• 摩尔折射率: 97.4453 cm^3
• 极化性: 35.807785 Å^3
• 极化表面积: 86.27 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: 2
• Log P: 0.49
• LOG S: -0.74
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4