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

• ChemBase编号: 736430
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N1CCOCC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N1CCOCC1)CC
• InChI: InChI=1S/C17H24N4O3S/c1-4-12(9-23-3)20-15-13-11(2)14(25-16(13)19-10-18-15)17(22)21-5-7-24-8-6-21/h10,12H,4-9H2,1-3H3,(H,18,19,20)
• InChIKey: MXAWLZPZTOTPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.941442
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9765451
• LogD (pH = 7.4): 1.9779152
• Log P: 1.9779327
• 摩尔折射率: 99.2802 cm^3
• 极化性: 37.0884 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.09
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4