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

• ChemBase编号: 389345
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: c1(c(c2c(s1)ncnc2NCCN1CCCCC1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(NCCN1CCCCC1)ncn2
• InChI: InChI=1S/C18H27N5O2S/c1-13-14-16(19-6-10-23-8-4-3-5-9-23)21-12-22-18(14)26-15(13)17(24)20-7-11-25-2/h12H,3-11H2,1-2H3,(H,20,24)(H,19,21,22)
• InChIKey: KNEFOBDPFKMSLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5984535
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1002849
• LogD (pH = 7.4): 0.61520886
• Log P: 1.9026703
• 摩尔折射率: 106.5273 cm^3
• 极化性: 39.731148 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.66
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7