methyl 2-{1-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-N-methylformamido}acetate

• ChemBase编号: 584210
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C
• InChI: InChI=1S/C19H26N4O3S/c1-13-15-17(23-9-7-5-4-6-8-10-23)20-12-21-18(15)27-16(13)19(25)22(2)11-14(24)26-3/h12H,4-11H2,1-3H3
• InChIKey: XXBBAPBOSJXXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-N-methylformamido}acetate
• IUPAC传统名: methyl 2-{1-[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]-N-methylformamido}acetate
• 别名: methyl N-{[4-(1-azocanyl)-5-methylthieno[2,3-d]pyrimidin-6-yl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3017879
• LogD (pH = 7.4): 3.302943
• Log P: 3.3029578
• 摩尔折射率: 106.6519 cm^3
• 极化性: 40.14229 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.92
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4