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

• ChemBase编号: 701699
• 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)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccc(n1)C
• InChI: InChI=1S/C19H21N5O3S/c1-11-5-4-6-13(24-11)9-21-17-15-12(2)16(28-19(15)23-10-22-17)18(26)20-8-7-14(25)27-3/h4-6,10H,7-9H2,1-3H3,(H,20,26)(H,21,22,23)
• InChIKey: DVTYYAJTCRHKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616333
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6450816
• LogD (pH = 7.4): 1.6609622
• Log P: 1.661168
• 摩尔折射率: 107.4008 cm^3
• 极化性: 40.289158 Å^3
• 极化表面积: 106.1 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: 2.06
• LOG S: -5.69
• 极化表面积: 106.1 Å^2
• 可自由旋转的化学键: 7