2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(piperidin-3-yl)acetamide

• ChemBase编号: 339222
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)CC(=O)NC1CNCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(CCc1ccccc1)C)NC1CCCNC1
• InChI: InChI=1S/C20H27N5O2/c1-24(11-9-16-6-3-2-4-7-16)18-12-20(27)25(22-14-18)15-19(26)23-17-8-5-10-21-13-17/h2-4,6-7,12,14,17,21H,5,8-11,13,15H2,1H3,(H,23,26)
• InChIKey: DPSXMEOECALMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(piperidin-3-yl)acetamide
• IUPAC传统名: 2-{4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}-N-(piperidin-3-yl)acetamide
• 别名: 2-[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]-N-3-piperidinylacetamide

理论计算性质

JChem

• Acid pKa: 15.174615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5644073
• LogD (pH = 7.4): -1.4845743
• Log P: 0.6113386
• 摩尔折射率: 106.6585 cm^3
• 极化性: 40.14431 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.25
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7