N-(1-methoxypropan-2-yl)-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 644719
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)C)C)C(=O)N1CCOCC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C16H22N4O3S/c1-10(8-22-3)19-14-12-11(2)13(24-15(12)18-9-17-14)16(21)20-4-6-23-7-5-20/h9-10H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: SUUDVXXCDJWGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxypropan-2-yl)-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(1-methoxypropan-2-yl)-5-methyl-6-(morpholine-4-carbonyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxy-1-methylethyl)-5-methyl-6-(4-morpholinylcarbonyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.094213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4540151
• LogD (pH = 7.4): 1.4553927
• Log P: 1.4554102
• 摩尔折射率: 94.7562 cm^3
• 极化性: 35.25698 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.21
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4