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

• ChemBase编号: 583327
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1nc(cn1CC1CN(Cc2cnc(nc2)SC)CCC1)CO
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)Cn1nnc(c1)CO
• InChI: InChI=1S/C15H22N6OS/c1-23-15-16-5-13(6-17-15)8-20-4-2-3-12(7-20)9-21-10-14(11-22)18-19-21/h5-6,10,12,22H,2-4,7-9,11H2,1H3
• InChIKey: KYJQEFQVVHAEPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0990589
• LogD (pH = 7.4): 0.56937224
• Log P: 0.97128165
• 摩尔折射率: 103.7642 cm^3
• 极化性: 35.06324 Å^3
• 极化表面积: 79.96 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: 0.06
• LOG S: -1.99
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6