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

• ChemBase编号: 772825
• 分子式: C24H25N5O2S2
• 平均质量: 479.6176
• 单一同位素质量: 479.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)NCc1nccs1
• InChI: InChI=1S/C24H25N5O2S2/c1-16-19-21(27-14-24(7-10-31-11-8-24)17-5-3-2-4-6-17)28-15-29-23(19)33-20(16)22(30)26-13-18-25-9-12-32-18/h2-6,9,12,15H,7-8,10-11,13-14H2,1H3,(H,26,30)(H,27,28,29)
• InChIKey: DKEZUGJBBMTPCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.331022
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4689236
• LogD (pH = 7.4): 3.4706373
• Log P: 3.4706593
• 摩尔折射率: 132.2573 cm^3
• 极化性: 49.569576 Å^3
• 极化表面积: 89.03 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: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -5.62
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 7