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

• ChemBase编号: 337726
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnc1C1CCN(c2ncc(cn2)OC)CC1)CN1CCCC1)C
• Canonical SMILES: COc1cnc(nc1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7O/c1-23-16(13-24-7-3-4-8-24)21-22-17(23)14-5-9-25(10-6-14)18-19-11-15(26-2)12-20-18/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: OPRVVFDPAAKMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-methoxy-2-{4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 5-methoxy-2-{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: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.9520887
• LogD (pH = 7.4): 0.46621254
• Log P: 0.63677603
• 摩尔折射率: 103.2754 cm^3
• 极化性: 37.913 Å^3
• 极化表面积: 72.2 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: 6
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.61
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5