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

• ChemBase编号: 659549
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(ccn2)N)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C18H21N7/c19-16-5-7-22-18(23-16)25-9-2-4-15(13-25)17-21-8-10-24(17)12-14-3-1-6-20-11-14/h1,3,5-8,10-11,15H,2,4,9,12-13H2,(H2,19,22,23)
• InChIKey: AHTBMZQQLBGLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{3-[1-(3-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): -0.5838558
• LogD (pH = 7.4): 1.4700531
• Log P: 1.762778
• 摩尔折射率: 98.5009 cm^3
• 极化性: 36.081493 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: 1.63
• LOG S: -1.74
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 4