4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one

• ChemBase编号: 654047
• 分子式: C19H21N5O2S2
• 平均质量: 415.53234
• 单一同位素质量: 415.11366694
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H21N5O2S2/c1-3-12(13-5-4-8-27-13)23-17-15-11(2)16(28-18(15)22-10-21-17)19(26)24-7-6-20-14(25)9-24/h4-5,8,10,12H,3,6-7,9H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: VNWPQRNDAMZRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazin-2-one
• 别名: 4-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.360083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6026442
• LogD (pH = 7.4): 2.6039379
• Log P: 2.603955
• 摩尔折射率: 111.4992 cm^3
• 极化性: 41.487778 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -2.87
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4