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

• ChemBase编号: 845210
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1C1CCN(c2c(c(nc(n2)C)C)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1)C
• InChI: InChI=1S/C20H31N7/c1-14-15(2)21-16(3)22-19(14)27-11-7-17(8-12-27)20-24-23-18(25(20)4)13-26-9-5-6-10-26/h17H,5-13H2,1-4H3
• InChIKey: VLFKQIXLYBJQFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2,4,5-trimethyl-6-{4-[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): -0.8852795
• LogD (pH = 7.4): 1.7171811
• Log P: 1.981506
• 摩尔折射率: 111.4368 cm^3
• 极化性: 40.664146 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.44
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4