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

• ChemBase编号: 701654
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCCc1ccccc1)C)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCCc1ccccc1)ncn2
• InChI: InChI=1S/C23H27N5O2S/c1-15-18-21(25-11-5-9-16-7-3-2-4-8-16)26-14-27-22(18)31-19(15)23(30)28-12-6-10-17(13-28)20(24)29/h2-4,7-8,14,17H,5-6,9-13H2,1H3,(H2,24,29)(H,25,26,27)
• InChIKey: GACDLBHFELXDKK-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}piperidine-3-carboxamide
• IUPAC传统名: 1-{5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidine-6-carbonyl}piperidine-3-carboxamide
• 别名: 1-({5-methyl-4-[(3-phenylpropyl)amino]thieno[2,3-d]pyrimidin-6-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1825407
• LogD (pH = 7.4): 3.18407
• Log P: 3.1840897
• 摩尔折射率: 124.2381 cm^3
• 极化性: 46.38601 Å^3
• 极化表面积: 101.21 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.7
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 7