(2S)-2-({4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}formamido)-3-phenylpropanamide

• ChemBase编号: 734113
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c12c(c(sc1ncnc2N(CC(=C)C)CC)C(=O)N[C@H](C(=O)N)Cc1ccccc1)C
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=C)C
• InChI: InChI=1S/C23H27N5O2S/c1-5-28(12-14(2)3)21-18-15(4)19(31-23(18)26-13-25-21)22(30)27-17(20(24)29)11-16-9-7-6-8-10-16/h6-10,13,17H,2,5,11-12H2,1,3-4H3,(H2,24,29)(H,27,30)/t17-/m0/s1
• InChIKey: DRBZTOLJGHWJSM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}formamido)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-({4-[ethyl(2-methylprop-2-en-1-yl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}formamido)-3-phenylpropanamide
• 别名: N-({4-[ethyl(2-methyl-2-propen-1-yl)amino]-5-methylthieno[2,3-d]pyrimidin-6-yl}carbonyl)-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 14.574349
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9423556
• LogD (pH = 7.4): 3.9434373
• Log P: 3.9434512
• 摩尔折射率: 124.7705 cm^3
• 极化性: 46.94105 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.31
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 8