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

• ChemBase编号: 768296
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2ncnc(c2)NCCO)CC1)C
• Canonical SMILES: OCCNc1ncnc(c1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N7O2/c1-23-17(26)8-14(11-22-23)24-5-2-13(3-6-24)10-19-16-9-15(18-4-7-25)20-12-21-16/h8-9,11-13,25H,2-7,10H2,1H3,(H2,18,19,20,21)
• InChIKey: QOCRJYGTMYWVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[({6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[({6-[(2-hydroxyethyl)amino]-4-pyrimidinyl}amino)methyl]-1-piperidinyl}-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.585688
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1275318
• LogD (pH = 7.4): -0.8128614
• Log P: -0.6063314
• 摩尔折射率: 104.862 cm^3
• 极化性: 36.796104 Å^3
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 108.2 Å^2
• 可自由旋转的化学键: 7