4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(pyridin-4-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 372102
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCCc1ccncc1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCCc1ccncc1
• InChI: InChI=1S/C19H23N5O2S/c1-13-15-17(21-10-11-26-2)23-12-24-19(15)27-16(13)18(25)22-7-3-4-14-5-8-20-9-6-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,22,25)(H,21,23,24)
• InChIKey: YNYQMYNZPLGSIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.629806
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1554887
• LogD (pH = 7.4): 2.2719278
• Log P: 2.2736902
• 摩尔折射率: 108.1779 cm^3
• 极化性: 40.257988 Å^3
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -4.98
• 极化表面积: 89.03 Å^2
• 可自由旋转的化学键: 8