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

• ChemBase编号: 731354
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nc(c(cn2)C)CC)CCC1)C
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H31N7/c1-4-17-15(2)12-21-20(22-17)27-11-7-8-16(13-27)19-24-23-18(25(19)3)14-26-9-5-6-10-26/h12,16H,4-11,13-14H2,1-3H3
• InChIKey: GCPWJDMQVHAUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-ethyl-5-methyl-2-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-ethyl-5-methyl-2-{3-[4-methyl-5-(pyrrolidin-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): 0.7048
• LogD (pH = 7.4): 2.127097
• Log P: 2.2956822
• 摩尔折射率: 110.9178 cm^3
• 极化性: 40.743187 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: 3.17
• LOG S: -3.59
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5