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

• ChemBase编号: 451964
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C25H27N5O3S/c1-16-12-19(33-30-16)13-26-23(31)21-17(2)20-22(28-15-29-24(20)34-21)27-14-25(8-10-32-11-9-25)18-6-4-3-5-7-18/h3-7,12,15H,8-11,13-14H2,1-2H3,(H,26,31)(H,27,28,29)
• InChIKey: NZCPDOGNNORNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-{[(4-phenyloxan-4-yl)methyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-[(3-methyl-5-isoxazolyl)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: 14.304048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1530724
• LogD (pH = 7.4): 3.154597
• Log P: 3.1546166
• 摩尔折射率: 133.6329 cm^3
• 极化性: 49.53787 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.73
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7