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

• ChemBase编号: 450931
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C20H29N5OS/c1-15-16-18(24-8-6-4-3-5-7-9-24)21-14-22-19(16)27-17(15)20(26)25-12-10-23(2)11-13-25/h14H,3-13H2,1-2H3
• InChIKey: XAPSEAZNKSPUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azocane
• IUPAC传统名: 1-[5-methyl-6-(4-methylpiperazine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]azocane
• 别名: 4-(1-azocanyl)-5-methyl-6-[(4-methyl-1-piperazinyl)carbonyl]thieno[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): 2.7175426
• LogD (pH = 7.4): 3.49744
• Log P: 3.5262
• 摩尔折射率: 111.8483 cm^3
• 极化性: 41.974426 Å^3
• 极化表面积: 52.57 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: 4.07
• LOG S: -3.43
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2