4-(azocan-1-yl)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 555061
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C)C
• InChI: InChI=1S/C20H30N4OS/c1-14(2)12-23(4)20(25)17-15(3)16-18(21-13-22-19(16)26-17)24-10-8-6-5-7-9-11-24/h13-14H,5-12H2,1-4H3
• InChIKey: WMFYEYOHPJDLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-isobutyl-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): 4.922209
• LogD (pH = 7.4): 4.923369
• Log P: 4.9233837
• 摩尔折射率: 109.5424 cm^3
• 极化性: 41.171925 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3