[(2S)-1-(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 348284
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c[nH]c2c1cccc2)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCc1c[nH]c3c1cccc3)ncn2
• InChI: InChI=1S/C23H25N5O2S/c1-14-19-21(24-9-8-15-11-25-18-7-3-2-6-17(15)18)26-13-27-22(19)31-20(14)23(30)28-10-4-5-16(28)12-29/h2-3,6-7,11,13,16,25,29H,4-5,8-10,12H2,1H3,(H,24,26,27)/t16-/m0/s1
• InChIKey: ORPVHCHBRNTKCO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-1-(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S)-1-(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol
• 别名: {(2S)-1-[(4-{[2-(1H-indol-3-yl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.090094
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1901345
• LogD (pH = 7.4): 3.1916506
• Log P: 3.19167
• 摩尔折射率: 124.177 cm^3
• 极化性: 47.298767 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.24
• LOG S: -5.61
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 6