2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 837135
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)CC(=O)Nc1nccs1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CC(=O)Nc1nccs1
• InChI: InChI=1S/C15H20N6O2S/c16-8-11-1-4-20(5-2-11)12-7-14(23)21(18-9-12)10-13(22)19-15-17-3-6-24-15/h3,6-7,9,11H,1-2,4-5,8,10,16H2,(H,17,19,22)
• InChIKey: LQZGTTFWAQZBNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC传统名: 2-{4-[4-(aminomethyl)piperidin-1-yl]-6-oxopyridazin-1-yl}-N-(1,3-thiazol-2-yl)acetamide
• 别名: 2-[4-[4-(aminomethyl)-1-piperidinyl]-6-oxo-1(6H)-pyridazinyl]-N-1,3-thiazol-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 10.698815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4945836
• LogD (pH = 7.4): -3.0757835
• Log P: -0.99041784
• 摩尔折射率: 93.7952 cm^3
• 极化性: 34.39808 Å^3
• 极化表面积: 103.92 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: 5
• 质子供体: 2
• Log P: -1.03
• LOG S: -2.17
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 5