5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 363509
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCOC(C)C
• Canonical SMILES: CC(OCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C25H32N4O3S/c1-17(2)32-14-11-26-23(30)21-18(3)20-22(28-16-29-24(20)33-21)27-15-25(9-12-31-13-10-25)19-7-5-4-6-8-19/h4-8,16-17H,9-15H2,1-3H3,(H,26,30)(H,27,28,29)
• InChIKey: NEKQIRLRZLMOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-[2-(propan-2-yloxy)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-isopropoxyethyl)-5-methyl-4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 摩尔折射率: 133.3202 cm^3
• 极化性: 50.239174 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.598533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.739091
• LogD (pH = 7.4): 3.740615
• Log P: 3.7406342

Provided by Chembridge

• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.55