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

• ChemBase编号: 442991
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)C(c1nocc1)C
• InChI: InChI=1S/C26H29N5O3S/c1-17-21-23(27-15-26(10-13-33-14-11-26)19-7-5-4-6-8-19)28-16-29-24(21)35-22(17)25(32)31(3)18(2)20-9-12-34-30-20/h4-9,12,16,18H,10-11,13-15H2,1-3H3,(H,27,28,29)
• InChIKey: DBKCWXVPBFXIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(3-isoxazolyl)ethyl]-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: 18.603802
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9756396
• LogD (pH = 7.4): 3.9771383
• Log P: 3.9771576
• 摩尔折射率: 138.0323 cm^3
• 极化性: 51.452183 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.14
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 7