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

• ChemBase编号: 777172
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)C
• InChI: InChI=1S/C21H21N5OS2/c1-12-6-4-7-15(25-12)10-22-20(27)18-13(2)17-19(23-11-24-21(17)29-18)26-14(3)16-8-5-9-28-16/h4-9,11,14H,10H2,1-3H3,(H,22,27)(H,23,24,26)
• InChIKey: MJXMJCAURUCSCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.470093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7665224
• LogD (pH = 7.4): 3.8529863
• Log P: 3.8542075
• 摩尔折射率: 117.769 cm^3
• 极化性: 44.044964 Å^3
• 极化表面积: 79.8 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: 3.65
• LOG S: -6.57
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6