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

• ChemBase编号: 828705
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c1(c(c2c(s1)ncnc2NCCc1ncccc1)C)C(=O)NC1CC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCCc1ccccn1)ncn2)NC1CC1
• InChI: InChI=1S/C18H19N5OS/c1-11-14-16(20-9-7-12-4-2-3-8-19-12)21-10-22-18(14)25-15(11)17(24)23-13-5-6-13/h2-4,8,10,13H,5-7,9H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: WAMMWLWXZQAFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.737355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1223848
• LogD (pH = 7.4): 2.367166
• Log P: 2.371485
• 摩尔折射率: 99.1668 cm^3
• 极化性: 36.913498 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: 2.23
• LOG S: -5.44
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6