4-[5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]morpholine

• ChemBase编号: 776938
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCC1)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H22N4O2S/c1-12-13-15(20-5-3-2-4-6-20)18-11-19-16(13)24-14(12)17(22)21-7-9-23-10-8-21/h11H,2-10H2,1H3
• InChIKey: VJGUMLHKNOXDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]morpholine
• IUPAC传统名: 4-[5-methyl-4-(piperidin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]morpholine
• 别名: 5-methyl-6-(4-morpholinylcarbonyl)-4-(1-piperidinyl)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): 2.5702717
• LogD (pH = 7.4): 2.5714278
• Log P: 2.5714426
• 摩尔折射率: 95.6707 cm^3
• 极化性: 35.64715 Å^3
• 极化表面积: 58.56 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: 2.39
• LOG S: -3.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2