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

• ChemBase编号: 364152
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC1CCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NC1CCCC1
• InChI: InChI=1S/C20H23N5OS/c1-13-16-18(22-11-9-14-6-4-5-10-21-14)23-12-24-20(16)27-17(13)19(26)25-15-7-2-3-8-15/h4-6,10,12,15H,2-3,7-9,11H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: XZDZWGPDMDYGSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.011522
• LogD (pH = 7.4): 3.2563033
• Log P: 3.2606223
• 摩尔折射率: 108.3688 cm^3
• 极化性: 40.589523 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -6.05
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6