2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 857846
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12c(sc(c2C)C)nc(nc1NCCNc1[nH]c(=O)cc(n1)C)CCN
• Canonical SMILES: NCCc1nc(NCCNc2nc(C)cc(=O)[nH]2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N7OS/c1-9-8-13(25)24-17(21-9)20-7-6-19-15-14-10(2)11(3)26-16(14)23-12(22-15)4-5-18/h8H,4-7,18H2,1-3H3,(H,19,22,23)(H2,20,21,24,25)
• InChIKey: ZFQSTBCSUDYSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methyl-3H-pyrimidin-4-one
• 别名: 2-[(2-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)amino]-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.925671
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.78085333
• LogD (pH = 7.4): 0.42291805
• Log P: 1.640402
• 摩尔折射率: 106.0765 cm^3
• 极化性: 38.857246 Å^3
• 极化表面积: 117.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 1.67
• LOG S: -3.35
• 极化表面积: 121.61 Å^2
• 可自由旋转的化学键: 7