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

• ChemBase编号: 581888
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCCc1cnccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)NCCc1cccnc1
• InChI: InChI=1S/C21H21N5OS2/c1-13-17-19(26-14(2)16-6-4-10-28-16)24-12-25-21(17)29-18(13)20(27)23-9-7-15-5-3-8-22-11-15/h3-6,8,10-12,14H,7,9H2,1-2H3,(H,23,27)(H,24,25,26)
• InChIKey: LTQJGLPBCPIKLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.617043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.837792
• LogD (pH = 7.4): 3.928704
• Log P: 3.9300265
• 摩尔折射率: 118.4547 cm^3
• 极化性: 44.120995 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -6.36
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 7