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

• ChemBase编号: 822988
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1sc2c(c1C)c(NCCc1ccccn1)ncn2)C
• InChI: InChI=1S/C19H23N5OS/c1-12(2)10-22-18(25)16-13(3)15-17(23-11-24-19(15)26-16)21-9-7-14-6-4-5-8-20-14/h4-6,8,11-12H,7,9-10H2,1-3H3,(H,22,25)(H,21,23,24)
• InChIKey: PDAQNKHLYPCUTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.627042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9011207
• LogD (pH = 7.4): 3.1459048
• Log P: 3.1502237
• 摩尔折射率: 105.6998 cm^3
• 极化性: 39.474995 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: 3.33
• LOG S: -5.67
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6