N-(3-methoxypropyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 721190
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)N1CCCC1
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCCC1
• InChI: InChI=1S/C16H22N4O2S/c1-11-12-14(17-6-5-9-22-2)18-10-19-15(12)23-13(11)16(21)20-7-3-4-8-20/h10H,3-9H2,1-2H3,(H,17,18,19)
• InChIKey: UNMIYVWNPMZGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-5-methyl-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(3-methoxypropyl)-5-methyl-6-(1-pyrrolidinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.147135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7215457
• LogD (pH = 7.4): 1.7230734
• Log P: 1.7230929
• 摩尔折射率: 93.6693 cm^3
• 极化性: 34.531475 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.83
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5