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

• ChemBase编号: 518589
• 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)Cc1ncccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C18H21N7/c19-16-11-17(23-13-22-16)24-8-4-14(5-9-24)18-21-7-10-25(18)12-15-3-1-2-6-20-15/h1-3,6-7,10-11,13-14H,4-5,8-9,12H2,(H2,19,22,23)
• InChIKey: MMCOJJKXQADFOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9785384
• LogD (pH = 7.4): 1.2594662
• Log P: 1.6040139
• 摩尔折射率: 98.5002 cm^3
• 极化性: 36.07854 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: 0.52
• LOG S: -0.79
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4