4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 442166
• 分子式: C18H25N5O3S
• 平均质量: 391.4878
• 单一同位素质量: 391.16781069
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H25N5O3S/c1-12-14-16(19-7-10-26-2)21-11-22-18(14)27-15(12)17(25)20-6-4-9-23-8-3-5-13(23)24/h11H,3-10H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: AVOVULBINXIYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-methoxyethyl)amino]-5-methyl-N-[3-(2-oxo-1-pyrrolidinyl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.629298
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5646598
• LogD (pH = 7.4): 0.5661422
• Log P: 0.5661612
• 摩尔折射率: 106.4172 cm^3
• 极化性: 39.46345 Å^3
• 极化表面积: 96.45 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: 1.27
• LOG S: -3.42
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8