5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 437492
• 分子式: C24H25N5O3S
• 平均质量: 463.552
• 单一同位素质量: 463.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C24H25N5O3S/c1-16-19-21(26-14-24(8-11-31-12-9-24)17-5-3-2-4-6-17)27-15-28-23(19)33-20(16)22(30)25-13-18-7-10-32-29-18/h2-7,10,15H,8-9,11-14H2,1H3,(H,25,30)(H,26,27,28)
• InChIKey: VOCXNNDSMAPDOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(1,2-oxazol-3-ylmethyl)-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3-isoxazolylmethyl)-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

• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.347613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.183177
• LogD (pH = 7.4): 3.1846976
• Log P: 3.1847172
• 摩尔折射率: 128.6417 cm^3
• 极化性: 47.78004 Å^3

Provided by Chembridge

• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 3.03
• LOG S: -5.08