1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azocane

• ChemBase编号: 613372
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCCC1)N1CCCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-15-17(22-9-5-3-2-4-6-10-22)20-13-21-18(15)25-16(14)19(24)23-11-7-8-12-23/h13H,2-12H2,1H3
• InChIKey: VRYDWHZPXFLCMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azocane
• IUPAC传统名: 1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azocane
• 别名: 4-(1-azocanyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.083705
• LogD (pH = 7.4): 4.084863
• Log P: 4.084878
• 摩尔折射率: 103.3392 cm^3
• 极化性: 38.606976 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.52
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2