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

• ChemBase编号: 525768
• 分子式: C25H27N5O2S2
• 平均质量: 493.64418
• 单一同位素质量: 493.16061713
• SMILES: c1(c(c2c(s1)ncnc2NCC1(c2ccccc2)CCOCC1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCC1(CCOCC1)c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C25H27N5O2S2/c1-17-20-22(27-15-25(8-11-32-12-9-25)18-6-4-3-5-7-18)28-16-29-23(20)34-21(17)24(31)30(2)14-19-26-10-13-33-19/h3-7,10,13,16H,8-9,11-12,14-15H2,1-2H3,(H,27,28,29)
• InChIKey: DPWVFOZCUVOIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-4-{[(4-phenyloxan-4-yl)methyl]amino}-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-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: 18.604004
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6926217
• LogD (pH = 7.4): 3.6943135
• Log P: 3.6943352
• 摩尔折射率: 137.154 cm^3
• 极化性: 51.406044 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 3.3
• LOG S: -5.01
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7