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

• ChemBase编号: 463796
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-17-19-21(25-15-24(9-12-31-13-10-24)18-7-5-4-6-8-18)26-16-27-22(19)32-20(17)23(29)28(2)11-14-30-3/h4-8,16H,9-15H2,1-3H3,(H,25,26,27)
• InChIKey: YDHUODKIWKAGHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-N,5-dimethyl-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: 18.604338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1894038
• LogD (pH = 7.4): 3.1909082
• Log P: 3.1909273
• 摩尔折射率: 129.0495 cm^3
• 极化性: 48.400738 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.1
• LOG S: -4.18
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7