(2S)-2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]-4-methylpentanamide

• ChemBase编号: 357588
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)N[C@H](C(=O)N)CC(C)C
• InChI: InChI=1S/C23H29N5O3S/c1-13(2)10-17(20(24)29)28-22(30)19-14(3)18-21(26-12-27-23(18)32-19)25-9-8-15-6-5-7-16(11-15)31-4/h5-7,11-13,17H,8-10H2,1-4H3,(H2,24,29)(H,28,30)(H,25,26,27)/t17-/m0/s1
• InChIKey: YWJUJIBUQKYGCH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]-4-methylpentanamide
• IUPAC传统名: (2S)-2-[(4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)formamido]-4-methylpentanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.597284
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4284596
• LogD (pH = 7.4): 3.4299936
• Log P: 3.4300132
• 摩尔折射率: 127.2278 cm^3
• 极化性: 47.801594 Å^3
• 极化表面积: 119.23 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: 5
• 质子供体: 3
• Log P: 3.93
• LOG S: -4.73
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 8