1-[3-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one

• ChemBase编号: 451831
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1sc2c(c1C)c(NCCCN1CCCC1=O)ncn2
• InChI: InChI=1S/C21H29N5O3S/c1-13-10-26(11-14(2)29-13)21(28)18-15(3)17-19(23-12-24-20(17)30-18)22-7-5-9-25-8-4-6-16(25)27/h12-14H,4-11H2,1-3H3,(H,22,23,24)/t13-,14+
• InChIKey: GQPBZKIEUTZBLF-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• 别名: 1-{3-[(6-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.212517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.449917
• LogD (pH = 7.4): 1.4514428
• Log P: 1.4514624
• 摩尔折射率: 118.1825 cm^3
• 极化性: 44.243587 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -4.14
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6