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

• ChemBase编号: 528265
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1cccs1)N1CCCCC1
• InChI: InChI=1S/C18H20N4OS2/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/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,20,21)
• InChIKey: BNPDIUOGFOYBFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.945024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7906377
• LogD (pH = 7.4): 3.7920144
• Log P: 3.7920318
• 摩尔折射率: 103.8639 cm^3
• 极化性: 38.392017 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4