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

• ChemBase编号: 767176
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2nc(ccn2)N)CCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C18H21N7/c19-16-5-8-22-18(23-16)25-10-1-2-15(13-25)17-21-9-11-24(17)12-14-3-6-20-7-4-14/h3-9,11,15H,1-2,10,12-13H2,(H2,19,22,23)
• InChIKey: WMPSUGVRBHYXHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 2-{3-[1-(pyridin-4-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): -0.6856853
• LogD (pH = 7.4): 1.4675157
• Log P: 1.762778
• 摩尔折射率: 98.5009 cm^3
• 极化性: 36.079876 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