5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine

• ChemBase编号: 614107
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1cnc(nc1)C)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-3-27-19(15-25-8-4-5-9-25)23-24-20(27)18-6-10-26(11-7-18)14-17-12-21-16(2)22-13-17/h12-13,18H,3-11,14-15H2,1-2H3
• InChIKey: RXRBNEKHMUPEHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine
• IUPAC传统名: 5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine
• 别名: 5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.019281
• LogD (pH = 7.4): 0.09918128
• Log P: 0.7339569
• 摩尔折射率: 110.3533 cm^3
• 极化性: 41.204224 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 0.61
• LOG S: -1.41
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6