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

• ChemBase编号: 544939
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCC1)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCC1)N1CCCC1
• InChI: InChI=1S/C17H22N4OS/c1-12-13-15(20-7-3-2-4-8-20)18-11-19-16(13)23-14(12)17(22)21-9-5-6-10-21/h11H,2-10H2,1H3
• InChIKey: TXPONFDYYSLUPW-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]piperidine
• IUPAC传统名: 1-[5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-yl]piperidine
• 别名: 5-methyl-4-(1-piperidinyl)-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): 3.1945677
• LogD (pH = 7.4): 3.1957257
• Log P: 3.1957405
• 摩尔折射率: 94.1372 cm^3
• 极化性: 34.93086 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: 2.86
• LOG S: -4.25
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2