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

• ChemBase编号: 394823
• 分子式: C15H23N7S
• 平均质量: 333.45502
• 单一同位素质量: 333.17356477
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2cnc(nc2)SCC)CC1
• Canonical SMILES: CCSc1ncc(cn1)CN1CCC(CC1)n1nnc(c1)CN
• InChI: InChI=1S/C15H23N7S/c1-2-23-15-17-8-12(9-18-15)10-21-5-3-14(4-6-21)22-11-13(7-16)19-20-22/h8-9,11,14H,2-7,10,16H2,1H3
• InChIKey: ZFHRZEQKLJBHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[2-(ethylthio)-5-pyrimidinyl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6484654
• LogD (pH = 7.4): -0.49464017
• Log P: 0.6152724
• 摩尔折射率: 105.5003 cm^3
• 极化性: 35.956215 Å^3
• 极化表面积: 85.75 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -1.54
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 6