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

• ChemBase编号: 541415
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1nc(N2CCN(CC2)c2cnn(c(=O)c2)C)c2c(n1)ccs2
• InChI: InChI=1S/C16H18N6OS/c1-11-18-13-3-8-24-15(13)16(19-11)22-6-4-21(5-7-22)12-9-14(23)20(2)17-10-12/h3,8-10H,4-7H2,1-2H3
• InChIKey: ZCZIRVFUDIZAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.6707 cm^3
• 极化性: 35.57541 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9984348
• LogD (pH = 7.4): 2.0618875
• Log P: 2.0627599

Provided by Chembridge

• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.57