4-{5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one

• ChemBase编号: 768404
• 分子式: C23H25N5O3S
• 平均质量: 451.5413
• 单一同位素质量: 451.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1sc2c(c1C)c(NCC1CCCO1)ncn2
• InChI: InChI=1S/C23H25N5O3S/c1-15-19-21(24-12-17-8-5-11-31-17)25-14-26-22(19)32-20(15)23(30)27-9-10-28(18(29)13-27)16-6-3-2-4-7-16/h2-4,6-7,14,17H,5,8-13H2,1H3,(H,24,25,26)
• InChIKey: GKVUYVIXNCHSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{5-methyl-4-[(oxolan-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}-1-phenylpiperazin-2-one
• 别名: 4-({5-methyl-4-[(tetrahydro-2-furanylmethyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.290649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3262622
• LogD (pH = 7.4): 2.327708
• Log P: 2.3277266
• 摩尔折射率: 123.9829 cm^3
• 极化性: 46.440044 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.55
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5