2-(ethylamino)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 821848
• 分子式: C11H15N7OS
• 平均质量: 293.3481
• 单一同位素质量: 293.10587914
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H15N7OS/c1-2-12-11-14-5-8(6-15-11)10(19)13-3-4-20-9-7-16-18-17-9/h5-7H,2-4H2,1H3,(H,13,19)(H,12,14,15)(H,16,17,18)
• InChIKey: ZSSYXGBQFFEHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 7.5638785
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18845804
• LogD (pH = 7.4): -0.40428087
• Log P: -0.18472433
• 摩尔折射率: 79.9346 cm^3
• 极化性: 28.551302 Å^3
• 极化表面积: 108.48 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: 5
• 质子供体: 3
• Log P: -0.11
• LOG S: -2.56
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 7