methyl (2R)-2-[(5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]propanoate

• ChemBase编号: 660320
• 分子式: C19H21N5O3S
• 平均质量: 399.46674
• 单一同位素质量: 399.13651056
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C)C
• InChI: InChI=1S/C19H21N5O3S/c1-10-6-5-7-13(23-10)8-20-16-14-11(2)15(28-18(14)22-9-21-16)17(25)24-12(3)19(26)27-4/h5-7,9,12H,8H2,1-4H3,(H,24,25)(H,20,21,22)/t12-/m1/s1
• InChIKey: SNIMBGSVWULFQM-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]propanoate
• IUPAC传统名: methyl (2R)-2-[(5-methyl-4-{[(6-methylpyridin-2-yl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]propanoate
• 别名: methyl N-[(5-methyl-4-{[(6-methyl-2-pyridinyl)methyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-D-alaninate

理论计算性质

JChem

• Acid pKa: 14.654314
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9768434
• LogD (pH = 7.4): 1.9927138
• Log P: 1.9929194
• 摩尔折射率: 107.1953 cm^3
• 极化性: 40.289185 Å^3
• 极化表面积: 106.1 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -5.51
• 极化表面积: 106.1 Å^2
• 可自由旋转的化学键: 6