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

• ChemBase编号: 822297
• 分子式: C21H25N5O2S2
• 平均质量: 443.5855
• 单一同位素质量: 443.14496707
• SMILES: c1(c(c2c(s1)ncnc2NC(c1sccc1)CC)C)C(=O)N1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)NC(c1cccs1)CC
• InChI: InChI=1S/C21H25N5O2S2/c1-3-15(16-6-4-11-29-16)24-19-17-14(2)18(30-20(17)23-12-22-19)21(28)26-8-5-7-25(13-27)9-10-26/h4,6,11-13,15H,3,5,7-10H2,1-2H3,(H,22,23,24)
• InChIKey: YNUPDDDUDHRYAT-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)-1,4-diazepane-1-carbaldehyde
• IUPAC传统名: 4-(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)-1,4-diazepane-1-carbaldehyde
• 别名: 4-[(5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4-diazepane-1-carbaldehyde

理论计算性质

JChem

• Acid pKa: 16.248375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.964722
• LogD (pH = 7.4): 2.9660215
• Log P: 2.966038
• 摩尔折射率: 121.3609 cm^3
• 极化性: 45.15265 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: 2.15
• LOG S: -3.78
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4