(2S)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)propanamide

• ChemBase编号: 643648
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@@H](NC)C)CC1)C
• Canonical SMILES: CN[C@H](C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)C
• InChI: InChI=1S/C15H25N5O2/c1-11(16-2)15(22)17-9-12-4-6-20(7-5-12)13-8-14(21)19(3)18-10-13/h8,10-12,16H,4-7,9H2,1-3H3,(H,17,22)/t11-/m0/s1
• InChIKey: BDGHBXDVCVAWLH-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)propanamide
• IUPAC传统名: (2S)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-2-(methylamino)propanamide
• 别名: N~2~-methyl-N~1~-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-L-alaninamide

理论计算性质

JChem

• Acid pKa: 15.430948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8444183
• LogD (pH = 7.4): -2.3392239
• Log P: -0.8298336
• 摩尔折射率: 86.8236 cm^3
• 极化性: 32.488792 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.31
• LOG S: -1.63
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5