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

• ChemBase编号: 366857
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NC(c1sccc1)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NC(c1cccs1)C
• InChI: InChI=1S/C21H25N5O2S2/c1-13-17-19(22-8-5-10-26-9-3-7-16(26)27)23-12-24-21(17)30-18(13)20(28)25-14(2)15-6-4-11-29-15/h4,6,11-12,14H,3,5,7-10H2,1-2H3,(H,25,28)(H,22,23,24)
• InChIKey: WFRWZEGDCNIRAC-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-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}-N-[1-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}-N-[1-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.574946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6655014
• LogD (pH = 7.4): 2.6670465
• Log P: 2.667066
• 摩尔折射率: 121.295 cm^3
• 极化性: 45.152702 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: 3.22
• LOG S: -5.25
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 8