5-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 666130
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1c(N2CCN(c3cc(=O)n(nc3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25N7OS/c1-3-4-9-26-17-20-14(18)11-15(21-17)24-7-5-23(6-8-24)13-10-16(25)22(2)19-12-13/h10-12H,3-9H2,1-2H3,(H2,18,20,21)
• InChIKey: VMFZTDSVRWJXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[6-amino-2-(butylthio)pyrimidin-4-yl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7032671
• LogD (pH = 7.4): 2.042167
• Log P: 2.3041692
• 摩尔折射率: 109.7198 cm^3
• 极化性: 39.226902 Å^3
• 极化表面积: 90.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6