N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

• ChemBase编号: 743583
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H24N8/c1-21-16-11-17(25-19(20)24-16)26-8-4-15(5-9-26)18-23-7-10-27(18)13-14-3-2-6-22-12-14/h2-3,6-7,10-12,15H,4-5,8-9,13H2,1H3,(H3,20,21,24,25)
• InChIKey: FWKZMUDZZNNUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.061209
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.86201453
• LogD (pH = 7.4): 1.3858807
• Log P: 1.6741062
• 摩尔折射率: 109.1622 cm^3
• 极化性: 39.062157 Å^3
• 极化表面积: 97.78 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.3
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 5