4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 544612
• 分子式: C17H22N8S
• 平均质量: 370.47518
• 单一同位素质量: 370.16881374
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(ncc2)SC)CCC1)C
• Canonical SMILES: CSc1nccc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C17H22N8S/c1-23-15(11-24-9-7-18-12-24)21-22-16(23)13-4-3-8-25(10-13)14-5-6-19-17(20-14)26-2/h5-7,9,12-13H,3-4,8,10-11H2,1-2H3
• InChIKey: ROQBASFQXPNEMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8209011
• LogD (pH = 7.4): 1.5889697
• Log P: 1.6555144
• 摩尔折射率: 106.111 cm^3
• 极化性: 38.47727 Å^3
• 极化表面积: 77.55 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: 1.02
• LOG S: -2.77
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 5