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

• ChemBase编号: 577132
• 分子式: C22H28N8
• 平均质量: 404.51132
• 单一同位素质量: 404.24369294
• SMILES: c1(nc(N2CCC(c3n(ccn3)Cc3ccncc3)CC2)cc(n1)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H28N8/c23-19-15-20(27-22(26-19)29-10-1-2-11-29)28-12-5-18(6-13-28)21-25-9-14-30(21)16-17-3-7-24-8-4-17/h3-4,7-9,14-15,18H,1-2,5-6,10-13,16H2,(H2,23,26,27)
• InChIKey: TZHVQAXNUKFGLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.87
• 极化表面积: 88.99 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2651049
• LogD (pH = 7.4): 2.4867406
• Log P: 2.7151694
• 摩尔折射率: 120.938 cm^3
• 极化性: 43.85327 Å^3
• 极化表面积: 88.99 Å^2
• 可自由旋转的化学键: 5