2-methyl-5-(4-{[(9H-purin-6-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 689880
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2c3c([nH]cn3)ncn2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCC(CC1)CNc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H20N8O/c1-23-13(25)6-12(8-22-23)24-4-2-11(3-5-24)7-17-15-14-16(19-9-18-14)21-10-20-15/h6,8-11H,2-5,7H2,1H3,(H2,17,18,19,20,21)
• InChIKey: KZVFLEBFHIUNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[(9H-purin-6-yl)amino]methyl}piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[(9H-purin-6-ylamino)methyl]piperidin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[(9H-purin-6-ylamino)methyl]-1-piperidinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• 极化表面积: 102.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.871631
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.47087932
• LogD (pH = 7.4): -0.33536124
• Log P: -0.32974482
• 摩尔折射率: 96.9255 cm^3
• 极化性: 35.00195 Å^3

Provided by Chembridge

• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.24