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

• ChemBase编号: 426217
• 分子式: C20H23N5O2S2
• 平均质量: 429.55892
• 单一同位素质量: 429.129317
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)C=O
• InChI: InChI=1S/C20H23N5O2S2/c1-3-14(15-5-4-10-28-15)23-18-16-13(2)17(29-19(16)22-11-21-18)20(27)25-8-6-24(12-26)7-9-25/h4-5,10-12,14H,3,6-9H2,1-2H3,(H,21,22,23)
• InChIKey: RJNXRGHRHIHRBU-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)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• Acid pKa: 16.248323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.904763
• LogD (pH = 7.4): 2.9060616
• Log P: 2.9060783
• 摩尔折射率: 116.4955 cm^3
• 极化性: 43.31969 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 2.42
• LOG S: -3.82
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4