N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylpiperidin-1-yl)acetamide

• ChemBase编号: 500853
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1c(N2CC(CNC(=O)CN3CCC(CC3)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC1CCN(CC1)CC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O2/c1-14-3-6-22(7-4-14)13-17(24)19-10-15-5-8-23(12-15)16-9-18(25)21(2)20-11-16/h9,11,14-15H,3-8,10,12-13H2,1-2H3,(H,19,24)
• InChIKey: XPUSQHCFGSFVDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylpiperidin-1-yl)acetamide
• IUPAC传统名: N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-(4-methylpiperidin-1-yl)acetamide
• 别名: N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-(4-methyl-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.656234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5906136
• LogD (pH = 7.4): -0.85250425
• Log P: -0.28117666
• 摩尔折射率: 99.6152 cm^3
• 极化性: 37.276775 Å^3
• 极化表面积: 68.25 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: 1
• Log P: 0.67
• LOG S: -2.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5