5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 667953
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(c(=O)cc(N2CCC(CC2)CN)cn1)Cc1ncccn1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)Cc1ncccn1
• InChI: InChI=1S/C15H20N6O/c16-9-12-2-6-20(7-3-12)13-8-15(22)21(19-10-13)11-14-17-4-1-5-18-14/h1,4-5,8,10,12H,2-3,6-7,9,11,16H2
• InChIKey: YRTVYVDGFRJMIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)pyridazin-3-one
• 别名: 5-[4-(aminomethyl)piperidin-1-yl]-2-(pyrimidin-2-ylmethyl)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): -3.4862375
• LogD (pH = 7.4): -2.957991
• Log P: -0.2868205
• 摩尔折射率: 85.5392 cm^3
• 极化性: 31.70667 Å^3
• 极化表面积: 87.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.94
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4