2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 840182
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C15H19N5O/c1-11-7-12(2)18-14(17-11)10-20-15(21)8-13(9-16-20)19-5-3-4-6-19/h7-9H,3-6,10H2,1-2H3
• InChIKey: KHRXPGSVDMNHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.82685673
• LogD (pH = 7.4): 0.82711446
• Log P: 0.82711774
• 摩尔折射率: 82.0634 cm^3
• 极化性: 30.024998 Å^3
• 极化表面积: 61.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3