2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 758712
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1c(N2CCC(c3n(Cc4cnccc4)ccn3)CC2)nccc1N
• Canonical SMILES: Nc1ccnc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H21N7/c19-16-3-7-22-18(23-16)24-9-4-15(5-10-24)17-21-8-11-25(17)13-14-2-1-6-20-12-14/h1-3,6-8,11-12,15H,4-5,9-10,13H2,(H2,19,22,23)
• InChIKey: GFMQVZFBFMSJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7717023
• LogD (pH = 7.4): 1.2875642
• Log P: 1.6068705
• 摩尔折射率: 98.6549 cm^3
• 极化性: 36.081894 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: 1.58
• LOG S: -1.7
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4