methyl (2S)-2-[(5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]-3-phenylpropanoate

• ChemBase编号: 578725
• 分子式: C25H31N5O3S
• 平均质量: 481.61034
• 单一同位素质量: 481.21476088
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C25H31N5O3S/c1-17-20-22(26-11-14-30-12-7-4-8-13-30)27-16-28-24(20)34-21(17)23(31)29-19(25(32)33-2)15-18-9-5-3-6-10-18/h3,5-6,9-10,16,19H,4,7-8,11-15H2,1-2H3,(H,29,31)(H,26,27,28)/t19-/m0/s1
• InChIKey: PSCDKBMEDLRSDN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-[(5-methyl-4-{[2-(piperidin-1-yl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]-3-phenylpropanoate
• 别名: methyl N-[(5-methyl-4-{[2-(1-piperidinyl)ethyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 14.65312
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.795834
• LogD (pH = 7.4): 2.5113883
• Log P: 3.7986138
• 摩尔折射率: 135.4504 cm^3
• 极化性: 51.228825 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.65
• LOG S: -5.78
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 9