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

• ChemBase编号: 350464
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1C1CCN(c2nc(ncc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7/c1-14-19-8-5-16(20-14)25-11-6-15(7-12-25)18-22-21-17(23(18)2)13-24-9-3-4-10-24/h5,8,15H,3-4,6-7,9-13H2,1-2H3
• InChIKey: QADIQFADVQCXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-methyl-4-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-methyl-4-{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): -1.160121
• LogD (pH = 7.4): 1.0758486
• Log P: 1.2809712
• 摩尔折射率: 101.8041 cm^3
• 极化性: 37.13801 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: 0.9
• LOG S: -1.45
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4