N2-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 663663
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc(c2C)C)nc(nc1NCCNc1cnccc1)CCN
• Canonical SMILES: NCCc1nc(NCCNc2cccnc2)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H22N6S/c1-11-12(2)24-17-15(11)16(22-14(23-17)5-6-18)21-9-8-20-13-4-3-7-19-10-13/h3-4,7,10,20H,5-6,8-9,18H2,1-2H3,(H,21,22,23)
• InChIKey: RRJIKELHZPQUJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-N'-pyridin-3-ylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.964827
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.88997763
• LogD (pH = 7.4): 0.5367255
• Log P: 2.5229824
• 摩尔折射率: 101.4292 cm^3
• 极化性: 37.35754 Å^3
• 极化表面积: 88.75 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: 4
• 质子供体: 3
• Log P: 2.91
• LOG S: -3.18
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 7