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

• ChemBase编号: 865632
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(NCC1CCN(C1)c1cnn(c(=O)c1)C)ncn2
• InChI: InChI=1S/C18H22N6OS/c1-11-12(2)26-18-16(11)17(20-10-21-18)19-7-13-4-5-24(9-13)14-6-15(25)23(3)22-8-14/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,19,20,21)
• InChIKey: JYDIDLMNZLIPKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.365744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0070744
• LogD (pH = 7.4): 2.0161748
• Log P: 2.016292
• 摩尔折射率: 106.7528 cm^3
• 极化性: 38.52058 Å^3
• 极化表面积: 73.72 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.09
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4