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

• ChemBase编号: 704228
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(Cc2nccnc2)C)CC1)C
• Canonical SMILES: CC(Cc1cnccn1)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H26N6O/c1-14(9-16-12-19-5-6-20-16)21-11-15-3-7-24(8-4-15)17-10-18(25)23(2)22-13-17/h5-6,10,12-15,21H,3-4,7-9,11H2,1-2H3
• InChIKey: DWRJJXARBZIIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)piperidin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-({[1-(pyrazin-2-yl)propan-2-yl]amino}methyl)piperidin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-(4-{[(1-methyl-2-pyrazin-2-ylethyl)amino]methyl}piperidin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4943938
• LogD (pH = 7.4): -2.8963351
• Log P: -0.26912674
• 摩尔折射率: 98.421 cm^3
• 极化性: 37.143925 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -2.92
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6