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

• ChemBase编号: 562681
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1C1CCN(Cc2cnc(nc2)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C21H33N7/c1-3-19-22-13-17(14-23-19)15-27-11-7-18(8-12-27)21-25-24-20(28(21)4-2)16-26-9-5-6-10-26/h13-14,18H,3-12,15-16H2,1-2H3
• InChIKey: ARIMQBICVVWKOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-({4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-5-({4-[4-ethyl-5-(pyrrolidin-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): -2.364487
• LogD (pH = 7.4): 0.75210017
• Log P: 1.3829268
• 摩尔折射率: 114.9802 cm^3
• 极化性: 43.045395 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.97
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7