4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 326935
• 分子式: C21H26N4O2S
• 平均质量: 398.52174
• 单一同位素质量: 398.17764709
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)Cc1ccco1
• InChI: InChI=1S/C21H26N4O2S/c1-15-17-19(25-10-6-4-3-5-7-11-25)22-14-23-20(17)28-18(15)21(26)24(2)13-16-9-8-12-27-16/h8-9,12,14H,3-7,10-11,13H2,1-2H3
• InChIKey: YCUONKVUNPVMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(furan-2-ylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-(2-furylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.462629
• LogD (pH = 7.4): 4.463785
• Log P: 4.4638
• 摩尔折射率: 112.8017 cm^3
• 极化性: 42.117825 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.05
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4