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

• ChemBase编号: 462262
• 分子式: C22H23N5OS2
• 平均质量: 437.58092
• 单一同位素质量: 437.13440238
• SMILES: c12c(c(sc1ncnc2NC(c1sccc1)C)C(=O)NCCCc1ccncc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NC(c1cccs1)C)NCCCc1ccncc1
• InChI: InChI=1S/C22H23N5OS2/c1-14-18-20(27-15(2)17-6-4-12-29-17)25-13-26-22(18)30-19(14)21(28)24-9-3-5-16-7-10-23-11-8-16/h4,6-8,10-13,15H,3,5,9H2,1-2H3,(H,24,28)(H,25,26,27)
• InChIKey: OLFCUFCHEVLCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.621417
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.2565517
• LogD (pH = 7.4): 4.3728347
• Log P: 4.374595
• 摩尔折射率: 123.0557 cm^3
• 极化性: 45.958755 Å^3
• 极化表面积: 79.8 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: 2
• Log P: 3.65
• LOG S: -6.76
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 8