N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide

• ChemBase编号: 663118
• 分子式: C19H23N5O2S2
• 平均质量: 417.54822
• 单一同位素质量: 417.129317
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)CC)C(=O)NCCNC(=O)C)C
• Canonical SMILES: CCC(c1cccs1)Nc1ncnc2c1c(C)c(s2)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C19H23N5O2S2/c1-4-13(14-6-5-9-27-14)24-17-15-11(2)16(28-19(15)23-10-22-17)18(26)21-8-7-20-12(3)25/h5-6,9-10,13H,4,7-8H2,1-3H3,(H,20,25)(H,21,26)(H,22,23,24)
• InChIKey: FAUYMJPPFNHBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• IUPAC传统名: N-{2-[(5-methyl-4-{[1-(thiophen-2-yl)propyl]amino}thieno[2,3-d]pyrimidin-6-yl)formamido]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-5-methyl-4-{[1-(2-thienyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.451299
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6776145
• LogD (pH = 7.4): 2.678933
• Log P: 2.6789498
• 摩尔折射率: 113.1616 cm^3
• 极化性: 42.203617 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 2.61
• LOG S: -4.42
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7