5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 386005
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCc1ncccc1)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H21N5OS2/c1-3-15(16-8-6-10-28-16)26-19-17-13(2)18(29-21(17)25-12-24-19)20(27)23-11-14-7-4-5-9-22-14/h4-10,12,15H,3,11H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: OXHFBLLEFHJJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-(pyridin-2-ylmethyl)-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-(2-pyridinylmethyl)-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4616995
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.226058
• LogD (pH = 7.4): 4.2451115
• Log P: 4.2453594
• 摩尔折射率: 117.7015 cm^3
• 极化性: 44.11997 Å^3
• 极化表面积: 79.8 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: 3.68
• LOG S: -5.91
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6