4-methyl-6-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 663549
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(N2CC(Cn3nnc(c3)c3ccc(cc3)C)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)CC1CCCN(C1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H25N7/c1-14-5-7-17(8-6-14)18-13-27(25-24-18)12-16-4-3-9-26(11-16)19-10-15(2)22-20(21)23-19/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H2,21,22,23)
• InChIKey: ACQXCJUOEAYMHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(3-{[4-(4-methylphenyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(3-{[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022308
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7968541
• LogD (pH = 7.4): 2.9328754
• Log P: 3.6389883
• 摩尔折射率: 120.0083 cm^3
• 极化性: 41.063614 Å^3
• 极化表面积: 85.75 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: 1
• Log P: 3.64
• LOG S: -4.96
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4