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

• ChemBase编号: 528281
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)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(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C21H30N4O2S/c1-14-11-25(12-15(2)27-14)21(26)18-16(3)17-19(22-13-23-20(17)28-18)24-9-7-5-4-6-8-10-24/h13-15H,4-12H2,1-3H3/t14-,15+
• InChIKey: YHENMMXTOJPRJH-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.292559
• LogD (pH = 7.4): 4.293715
• Log P: 4.29373
• 摩尔折射率: 113.7103 cm^3
• 极化性: 42.99094 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.55
• LOG S: -5.28
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2