6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 650243
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: n1(c(ncc1)C1CCN(c2cc(ncn2)N)CC1)Cc1cnccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H21N7/c19-16-10-17(23-13-22-16)24-7-3-15(4-8-24)18-21-6-9-25(18)12-14-2-1-5-20-11-14/h1-2,5-6,9-11,13,15H,3-4,7-8,12H2,(H2,19,22,23)
• InChIKey: LURYDRITCBFJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 6-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 6-{4-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-4-pyrimidinamine

理论计算性质

Provided by Chembridge

• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -0.79

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.131115
• LogD (pH = 7.4): 1.174076
• Log P: 1.5225421
• 摩尔折射率: 99.0224 cm^3
• 极化性: 36.077667 Å^3
• 极化表面积: 85.75 Å^2