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

• ChemBase编号: 840147
• 分子式: C23H27N5O3S
• 平均质量: 453.55718
• 单一同位素质量: 453.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc(OC)ccc1)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: COc1cccc(c1)CNc1ncnc2c1c(C)c(s2)C(=O)NCCCN1CCCC1=O
• InChI: InChI=1S/C23H27N5O3S/c1-15-19-21(25-13-16-6-3-7-17(12-16)31-2)26-14-27-23(19)32-20(15)22(30)24-9-5-11-28-10-4-8-18(28)29/h3,6-7,12,14H,4-5,8-11,13H2,1-2H3,(H,24,30)(H,25,26,27)
• InChIKey: BWYRTEUCPWZDMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[(3-methoxyphenyl)methyl]amino}-5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxybenzyl)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: 14.628508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1785002
• LogD (pH = 7.4): 2.1799204
• Log P: 2.1799386
• 摩尔折射率: 126.4495 cm^3
• 极化性: 47.15297 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: 2.78
• LOG S: -4.99
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8