2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 795354
• 分子式: C17H23N5S2
• 平均质量: 361.52802
• 单一同位素质量: 361.13948776
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1sc(nc1CC)C)CCN
• Canonical SMILES: NCCc1nc(NCc2sc(nc2CC)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N5S2/c1-5-12-13(24-11(4)20-12)8-19-16-15-9(2)10(3)23-17(15)22-14(21-16)6-7-18/h5-8,18H2,1-4H3,(H,19,21,22)
• InChIKey: DDFDGXWZEQYVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.23
• LOG S: -3.58
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.81191385
• LogD (pH = 7.4): 1.9660702
• Log P: 3.9467235
• 摩尔折射率: 102.5675 cm^3
• 极化性: 38.41457 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.334183
• 质子受体: 5
• 质子供体: 2