1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 707164
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H29N5/c1-3-4-6-19-21-14-17(22-19)15-23-9-5-10-24(12-11-23)18-7-8-20-13-16(18)2/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H,21,22)
• InChIKey: CCYWEJUJUPNJSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(3-methyl-4-pyridinyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 13.28667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18264243
• LogD (pH = 7.4): 1.40696
• Log P: 2.684331
• 摩尔折射率: 99.6012 cm^3
• 极化性: 37.87833 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.34
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6