N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 641784
• 分子式: C14H15N7S
• 平均质量: 313.3808
• 单一同位素质量: 313.11096452
• SMILES: c1(nc(cs1)CNc1nc(ccn1)NCC)c1nccnc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C14H15N7S/c1-2-16-12-3-4-18-14(21-12)19-7-10-9-22-13(20-10)11-8-15-5-6-17-11/h3-6,8-9H,2,7H2,1H3,(H2,16,18,19,21)
• InChIKey: FEHRGPNELSKQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.105737
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.2054066
• LogD (pH = 7.4): 0.87087107
• Log P: 1.0653567
• 摩尔折射率: 97.8326 cm^3
• 极化性: 32.229385 Å^3
• 极化表面积: 88.51 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.82
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 6