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

• ChemBase编号: 650977
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(c(c2c(s1)ncnc2NC1CC1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC1CC1)N1CCCCC1
• InChI: InChI=1S/C16H20N4OS/c1-10-12-14(19-11-5-6-11)17-9-18-15(12)22-13(10)16(21)20-7-3-2-4-8-20/h9,11H,2-8H2,1H3,(H,17,18,19)
• InChIKey: DBRBQHOPXKZOGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6187856
• LogD (pH = 7.4): 2.6202235
• Log P: 2.6202419
• 摩尔折射率: 89.5726 cm^3
• 极化性: 33.094204 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.42
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3