5-ethyl-6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 552257
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(sc(c2CC)C)ncnc1N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H24N4O2S/c1-3-12-11(2)24-17-15(12)16(18-10-19-17)20-13-8-23-9-14(13)21-4-6-22-7-5-21/h10,13-14H,3-9H2,1-2H3,(H,18,19,20)/t13-,14-/m0/s1
• InChIKey: BJHJJVLXOBZPLS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-6-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 5-ethyl-6-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.190645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.997921
• LogD (pH = 7.4): 2.646141
• Log P: 2.6654866
• 摩尔折射率: 96.7293 cm^3
• 极化性: 36.75332 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.4
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4