5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase编号: 740874
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c12c(c(sc1ncnc2N1CCN(c2ncccn2)CCC1)C(=O)O)C
• Canonical SMILES: OC(=O)c1sc2c(c1C)c(ncn2)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H18N6O2S/c1-11-12-14(20-10-21-15(12)26-13(11)16(24)25)22-6-3-7-23(9-8-22)17-18-4-2-5-19-17/h2,4-5,10H,3,6-9H2,1H3,(H,24,25)
• InChIKey: NAFGNRNWGTVERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC传统名: 5-methyl-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]thieno[2,3-d]pyrimidine-6-carboxylic acid
• 别名: 5-methyl-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0682404
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.53764075
• LogD (pH = 7.4): -0.5990826
• Log P: 2.0083075
• 摩尔折射率: 100.8629 cm^3
• 极化性: 36.793648 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.83
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3