{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 427028
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cnc(nc1)SCC)C
• Canonical SMILES: CCSc1ncc(cn1)CN(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C14H22N6S/c1-5-21-14-15-6-12(7-16-14)8-19(4)9-13-18-17-10-20(13)11(2)3/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: BEPAALOLXZJALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: {[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-(ethylthio)pyrimidin-5-yl]-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 摩尔折射率: 89.9424 cm^3
• 极化性: 33.31854 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0034504
• LogD (pH = 7.4): 1.2624031
• Log P: 1.2669423

Provided by Chembridge

• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.84