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

• ChemBase编号: 618930
• 分子式: C18H28N8S
• 平均质量: 388.53352
• 单一同位素质量: 388.21576394
• SMILES: n1c(N2CC(Cn3nnc(c3)CN3CCSCC3)CCC2)ncc(c1N)C
• Canonical SMILES: Cc1cnc(nc1N)N1CCCC(C1)Cn1nnc(c1)CN1CCSCC1
• InChI: InChI=1S/C18H28N8S/c1-14-9-20-18(21-17(14)19)25-4-2-3-15(10-25)11-26-13-16(22-23-26)12-24-5-7-27-8-6-24/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21)
• InChIKey: AFNAQTLXBYTMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(3-{[4-(thiomorpholin-4-ylmethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: 5-methyl-2-(3-{[4-(thiomorpholin-4-ylmethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-4-amine
• 别名: 5-methyl-2-(3-{[4-(thiomorpholin-4-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): -0.14853449
• LogD (pH = 7.4): 1.7040867
• Log P: 1.8585699
• 摩尔折射率: 124.0332 cm^3
• 极化性: 41.4232 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: 1.47
• LOG S: -2.28
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5