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

• ChemBase编号: 650008
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C19H23N5O2S/c1-13-15-17(21-9-7-14-6-4-5-8-20-14)22-12-23-18(15)27-16(13)19(25)24(2)10-11-26-3/h4-6,8,12H,7,9-11H2,1-3H3,(H,21,22,23)
• InChIKey: BEBLDIUYYGLODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.909967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8335391
• LogD (pH = 7.4): 2.0783024
• Log P: 2.082621
• 摩尔折射率: 107.8958 cm^3
• 极化性: 40.184513 Å^3
• 极化表面积: 80.24 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: 1
• Log P: 1.89
• LOG S: -4.21
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7