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

• ChemBase编号: 402134
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c12c(sc(c2C)C)ncnc1N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1c(C)sc2c1c(ncn2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H20N6OS/c1-11-12(2)25-17-15(11)16(18-10-19-17)23-6-4-22(5-7-23)13-8-14(24)21(3)20-9-13/h8-10H,4-7H2,1-3H3
• InChIKey: UEGDLFUAKHALGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.40765
• LogD (pH = 7.4): 2.4141982
• Log P: 2.4142823
• 摩尔折射率: 101.4684 cm^3
• 极化性: 36.6849 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2