4-ethyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 458448
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2cc(ncn2)CC)CCC1)C
• Canonical SMILES: CCc1ncnc(c1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H31N7/c1-3-17-12-18(22-15-21-17)27-11-7-8-16(13-27)20-24-23-19(25(20)2)14-26-9-5-4-6-10-26/h12,15-16H,3-11,13-14H2,1-2H3
• InChIKey: JJLAITAZOWQRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-6-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21792534
• LogD (pH = 7.4): 1.999751
• Log P: 2.1425009
• 摩尔折射率: 110.8451 cm^3
• 极化性: 40.81549 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.77
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5