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

• ChemBase编号: 665302
• 分子式: C20H23N5O2S2
• 平均质量: 429.55892
• 单一同位素质量: 429.129317
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCc1sccc1
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCc1cccs1
• InChI: InChI=1S/C20H23N5O2S2/c1-13-16-18(21-7-4-9-25-8-2-6-15(25)26)23-12-24-20(16)29-17(13)19(27)22-11-14-5-3-10-28-14/h3,5,10,12H,2,4,6-9,11H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: FSHVKQVFOKHAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.461201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.248924
• LogD (pH = 7.4): 2.2504714
• Log P: 2.2504911
• 摩尔折射率: 116.8762 cm^3
• 极化性: 43.319813 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8