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

• ChemBase编号: 708279
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2)C
• InChI: InChI=1S/C23H25N5O2S/c1-15-12-18(30-27-15)13-28(3)23(29)20-16(2)19-21(25-14-26-22(19)31-20)24-11-7-10-17-8-5-4-6-9-17/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,24,25,26)
• InChIKey: VWOSQZIWKVBNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,5-dimethyl-N-[(3-methyl-5-isoxazolyl)methyl]-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.275835
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9008522
• LogD (pH = 7.4): 3.9023845
• Log P: 3.902404
• 摩尔折射率: 124.7116 cm^3
• 极化性: 45.87669 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.14
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8