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

• ChemBase编号: 859712
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(c2nc(ccn2)OC)CCC1
• Canonical SMILES: COc1ccnc(n1)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H22N6O/c1-26-17-6-8-22-19(23-17)25-10-3-5-16(14-25)18-21-9-11-24(18)13-15-4-2-7-20-12-15/h2,4,6-9,11-12,16H,3,5,10,13-14H2,1H3
• InChIKey: HCDFZXYRSNONHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2992456
• LogD (pH = 7.4): 2.3266742
• Log P: 2.4340327
• 摩尔折射率: 100.2637 cm^3
• 极化性: 37.46886 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.48
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5