2-(2-aminoethyl)-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 362796
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: c12c(sc(c2C)C)nc(nc1NC(c1n(cnn1)CCOC)C)CCN
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(CCN)nc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C17H25N7OS/c1-10-12(3)26-17-14(10)15(21-13(22-17)5-6-18)20-11(2)16-23-19-9-24(16)7-8-25-4/h9,11H,5-8,18H2,1-4H3,(H,20,21,22)
• InChIKey: CXRVJYVMTYANIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.587239
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4621757
• LogD (pH = 7.4): -0.30922914
• Log P: 1.6711832
• 摩尔折射率: 106.848 cm^3
• 极化性: 39.21206 Å^3
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.35
• 极化表面积: 103.77 Å^2
• 可自由旋转的化学键: 8