[(2S)-1-(5-methyl-4-{[2-(morpholin-4-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)pyrrolidin-2-yl]methanol

• ChemBase编号: 441826
• 分子式: C19H27N5O3S
• 平均质量: 405.51438
• 单一同位素质量: 405.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCOCC1)C)C(=O)N1[C@H](CO)CCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1sc2c(c1C)c(NCCN1CCOCC1)ncn2
• InChI: InChI=1S/C19H27N5O3S/c1-13-15-17(20-4-6-23-7-9-27-10-8-23)21-12-22-18(15)28-16(13)19(26)24-5-2-3-14(24)11-25/h12,14,25H,2-11H2,1H3,(H,20,21,22)/t14-/m0/s1
• InChIKey: GIEKDBOFNHGWJK-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.093623
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.14326288
• LogD (pH = 7.4): 0.83056927
• Log P: 0.8799178
• 摩尔折射率: 110.8165 cm^3
• 极化性: 41.49638 Å^3
• 极化表面积: 90.82 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: 6
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.33
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 6