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

• ChemBase编号: 728677
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: n1(c(nnc1CO)C1CCN(Cc2cnc(c3sccc3)nc2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H22N6OS/c1-23-16(12-25)21-22-18(23)14-4-6-24(7-5-14)11-13-9-19-17(20-10-13)15-3-2-8-26-15/h2-3,8-10,14,25H,4-7,11-12H2,1H3
• InChIKey: QMYFIPVBMFTULO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833868
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.64809
• LogD (pH = 7.4): 0.122663125
• Log P: 0.79925716
• 摩尔折射率: 114.0135 cm^3
• 极化性: 39.013336 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.38
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5