5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 428981
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c12c(sc(c2C)C)nc(nc1NCc1oc(C(=O)NC)cc1)CCN
• Canonical SMILES: NCCc1nc(NCc2ccc(o2)C(=O)NC)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H21N5O2S/c1-9-10(2)25-17-14(9)15(21-13(22-17)6-7-18)20-8-11-4-5-12(24-11)16(23)19-3/h4-5H,6-8,18H2,1-3H3,(H,19,23)(H,20,21,22)
• InChIKey: QTYQFAMUNNRKII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methylfuran-2-carboxamide
• 别名: 5-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 13.805961
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0576452
• LogD (pH = 7.4): 0.09515211
• Log P: 2.0757332
• 摩尔折射率: 100.1594 cm^3
• 极化性: 36.853336 Å^3
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6