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

• ChemBase编号: 334092
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H25N5OS/c1-13-14-16(22-10-8-21(2)9-11-22)19-12-20-17(14)25-15(13)18(24)23-6-4-3-5-7-23/h12H,3-11H2,1-2H3
• InChIKey: SIHAKJFKKBIFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• IUPAC传统名: 1-methyl-4-[5-methyl-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperazine
• 别名: 5-methyl-4-(4-methyl-1-piperazinyl)-6-(1-piperidinylcarbonyl)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): 0.6451081
• LogD (pH = 7.4): 2.283036
• Log P: 2.6370625
• 摩尔折射率: 102.6463 cm^3
• 极化性: 38.29727 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: 1.45
• LOG S: -2.87
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2