2-methyl-5-propyl-4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine

• ChemBase编号: 819427
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2nc(ncc2CCC)C)CCC1
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)c1nnc2n1cccc2)C
• InChI: InChI=1S/C19H24N6/c1-3-7-15-12-20-14(2)21-18(15)24-10-6-8-16(13-24)19-23-22-17-9-4-5-11-25(17)19/h4-5,9,11-12,16H,3,6-8,10,13H2,1-2H3
• InChIKey: RSUPOVQLHVKKDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-propyl-4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 2-methyl-5-propyl-4-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)pyrimidine
• 别名: 3-[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.52777
• LogD (pH = 7.4): 3.1629608
• Log P: 3.1823845
• 摩尔折射率: 102.5095 cm^3
• 极化性: 36.956364 Å^3
• 极化表面积: 59.21 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.21
• 极化表面积: 59.21 Å^2
• 可自由旋转的化学键: 4