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

• ChemBase编号: 577715
• 分子式: C18H28N8
• 平均质量: 356.46852
• 单一同位素质量: 356.24369294
• SMILES: n1c(N2CC(Cn3nnc(c3)CN3CCCC3)CCC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCCC(C1)Cn1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C18H28N8/c1-14-9-20-18(21-17(14)19)25-8-4-5-15(10-25)11-26-13-16(22-23-26)12-24-6-2-3-7-24/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21)
• InChIKey: SBKKPPOOZVGFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(3-{[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 5-methyl-2-(3-{[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1440086
• LogD (pH = 7.4): 1.4874874
• Log P: 1.9032086
• 摩尔折射率: 116.2141 cm^3
• 极化性: 38.357433 Å^3
• 极化表面积: 88.99 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: 1
• Log P: 1.46
• LOG S: -2.04
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5