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

• ChemBase编号: 661786
• 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)CN1CCCCC1)C
• Canonical SMILES: Cc1ncc(cn1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N7/c1-16-21-12-17(13-22-16)14-27-10-6-18(7-11-27)20-24-23-19(25(20)2)15-26-8-4-3-5-9-26/h12-13,18H,3-11,14-15H2,1-2H3
• InChIKey: CAAWDUKUXXGKAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.8144655
• LogD (pH = 7.4): 0.20972458
• Log P: 0.80441195
• 摩尔折射率: 110.2057 cm^3
• 极化性: 41.204414 Å^3
• 极化表面积: 62.97 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: 0
• Log P: 0.65
• LOG S: -1.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5