4-methoxy-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 723821
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2cc(ncn2)OC)CCC1
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-26-18-11-17(22-14-23-18)24-9-2-3-16(13-24)19-21-8-10-25(19)12-15-4-6-20-7-5-15/h4-8,10-11,14,16H,2-3,9,12-13H2,1H3
• InChIKey: ZIRNXQSMKWRLRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.092772
• LogD (pH = 7.4): 2.239427
• Log P: 2.3497043
• 摩尔折射率: 100.6312 cm^3
• 极化性: 37.462975 Å^3

Provided by Chembridge

• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.55