1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane

• ChemBase编号: 702336
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c[nH]c1C)CN1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C14H20N6/c1-12-17-10-13(18-12)11-19-6-3-7-20(9-8-19)14-15-4-2-5-16-14/h2,4-5,10H,3,6-9,11H2,1H3,(H,17,18)
• InChIKey: RVFUKTIXPRTKMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1-[(2-methyl-1H-imidazol-4-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.442603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1526661
• LogD (pH = 7.4): 0.27259693
• Log P: 0.5541844
• 摩尔折射率: 79.4983 cm^3
• 极化性: 29.696186 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.69
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3