5-methyl-N-(oxolan-2-ylmethyl)-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 696103
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)N1CCCCC1
• InChI: InChI=1S/C18H24N4O2S/c1-12-14-16(19-10-13-6-5-9-24-13)20-11-21-17(14)25-15(12)18(23)22-7-3-2-4-8-22/h11,13H,2-10H2,1H3,(H,19,20,21)
• InChIKey: UZHMELSXNXPRIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(oxolan-2-ylmethyl)-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-methyl-N-(oxolan-2-ylmethyl)-6-(piperidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-methyl-6-(1-piperidinylcarbonyl)-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.519106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5717955
• LogD (pH = 7.4): 2.573248
• Log P: 2.5732663
• 摩尔折射率: 100.6161 cm^3
• 极化性: 37.481827 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.67
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4