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

• ChemBase编号: 400033
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1c(=O)n(ncc1N1CCC(CNc2ncnc(c2)NC(C)C)CC1)C
• Canonical SMILES: CC(Nc1ncnc(c1)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C18H27N7O/c1-13(2)23-17-9-16(20-12-21-17)19-10-14-4-6-25(7-5-14)15-8-18(26)24(3)22-11-15/h8-9,11-14H,4-7,10H2,1-3H3,(H2,19,20,21,23)
• InChIKey: JRENSQWIVCPQKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.66167474
• LogD (pH = 7.4): 0.6520081
• Log P: 0.8571536
• 摩尔折射率: 107.7371 cm^3
• 极化性: 37.98223 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6