4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 456297
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1n(cc(n1)COC)C1CCN(c2nc(ncc2)SC)CC1
• Canonical SMILES: COCc1nnn(c1)C1CCN(CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C14H20N6OS/c1-21-10-11-9-20(18-17-11)12-4-7-19(8-5-12)13-3-6-15-14(16-13)22-2/h3,6,9,12H,4-5,7-8,10H2,1-2H3
• InChIKey: IZFDOZACJNFJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine
• 别名: 4-{4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5622959
• LogD (pH = 7.4): 1.8674589
• Log P: 1.8733553
• 摩尔折射率: 99.9956 cm^3
• 极化性: 32.92156 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.32
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5