1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol

• ChemBase编号: 501630
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C22H26N4O2S/c1-15-18-20(23-11-5-8-16-6-3-2-4-7-16)24-14-25-21(18)29-19(15)22(28)26-12-9-17(27)10-13-26/h2-4,6-7,14,17,27H,5,8-13H2,1H3,(H,23,24,25)
• InChIKey: PVHLBIKGYCYBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• IUPAC传统名: 1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidin-4-ol
• 别名: 1-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.17752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0785244
• LogD (pH = 7.4): 3.0800543
• Log P: 3.0800738
• 摩尔折射率: 117.9123 cm^3
• 极化性: 43.948936 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -5.69
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6