2-(ethylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidine-5-carboxamide

• ChemBase编号: 455516
• 分子式: C15H20N6OS
• 平均质量: 332.4239
• 单一同位素质量: 332.14193029
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H20N6OS/c1-2-16-14-19-8-11(9-20-14)13(22)17-6-4-12-10-23-15-18-5-3-7-21(12)15/h8-10H,2-7H2,1H3,(H,17,22)(H,16,19,20)
• InChIKey: SMDLVVPIYFFPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidine-5-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.714883
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5514138
• LogD (pH = 7.4): -0.30016455
• Log P: -0.18395202
• 摩尔折射率: 95.6291 cm^3
• 极化性: 34.21481 Å^3
• 极化表面积: 82.51 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: 2.06
• LOG S: -3.39
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 6