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

• ChemBase编号: 618382
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3S/c1-16-18-20(26-15-27-22(18)31-19(16)21(28)24-10-13-29-2)25-14-23(8-11-30-12-9-23)17-6-4-3-5-7-17/h3-7,15H,8-14H2,1-2H3,(H,24,28)(H,25,26,27)
• InChIKey: DLOFBSJEFLJYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-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: 14.598539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.965708
• LogD (pH = 7.4): 2.9672318
• Log P: 2.9672513
• 摩尔折射率: 124.1528 cm^3
• 极化性: 46.56283 Å^3
• 极化表面积: 85.37 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: 2
• Log P: 3.14
• LOG S: -4.68
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7