4-(1H-imidazol-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 575543
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(ncc(CN2CCC(Cn3cncc3)(CC2)O)cn1)c1ncccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1cnc(nc1)c1ccccn1)Cn1cncc1
• InChI: InChI=1S/C19H22N6O/c26-19(14-25-10-7-20-15-25)4-8-24(9-5-19)13-16-11-22-18(23-12-16)17-3-1-2-6-21-17/h1-3,6-7,10-12,15,26H,4-5,8-9,13-14H2
• InChIKey: IOLDIQWMBZHHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3315232
• LogD (pH = 7.4): -0.16368867
• Log P: 0.4744214
• 摩尔折射率: 109.7016 cm^3
• 极化性: 38.559055 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.87
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5