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

• ChemBase编号: 340858
• 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)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)(C)C
• InChI: InChI=1S/C25H32N4O3S/c1-17-19-21(26-14-25(9-11-32-12-10-25)18-7-5-4-6-8-18)28-16-29-23(19)33-20(17)22(31)27-13-24(2,3)15-30/h4-8,16,30H,9-15H2,1-3H3,(H,27,31)(H,26,28,29)
• InChIKey: YLIXOOFJTRNHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-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

• Acid pKa: 14.494147
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.3542154
• LogD (pH = 7.4): 3.35574
• Log P: 3.3557596
• 摩尔折射率: 133.0263 cm^3
• 极化性: 50.16747 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.64
• LOG S: -4.89
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 8