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

• ChemBase编号: 626648
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cnc(nc2)CC)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-3-18-21-11-16(12-22-18)13-27-10-6-7-17(14-27)20-24-23-19(25(20)2)15-26-8-4-5-9-26/h11-12,17H,3-10,13-15H2,1-2H3
• InChIKey: UZLUJOBDCBCDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-ethyl-5-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-ethyl-5-({3-[4-methyl-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): -2.7575967
• LogD (pH = 7.4): 0.39483047
• Log P: 1.1790823
• 摩尔折射率: 110.0776 cm^3
• 极化性: 41.20369 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: 0.72
• LOG S: -1.5
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 6