5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 464311
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c1(ncc(CN2CC(Cn3cncc3)CCC2)cn1)c1ncccc1
• Canonical SMILES: C1CN(CC(C1)Cn1cncc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H22N6/c1-2-6-21-18(5-1)19-22-10-17(11-23-19)14-24-8-3-4-16(12-24)13-25-9-7-20-15-25/h1-2,5-7,9-11,15-16H,3-4,8,12-14H2
• InChIKey: CRKPKHHQLNABAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[3-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4110405
• LogD (pH = 7.4): 0.66004133
• Log P: 1.8348119
• 摩尔折射率: 108.2389 cm^3
• 极化性: 37.948475 Å^3
• 极化表面积: 59.73 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: 1.07
• LOG S: -1.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5