1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 342690
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: N1(c2c(cncc2)C)CCN(Cc2ncc[nH]2)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)Cc1[nH]ccn1
• InChI: InChI=1S/C15H21N5/c1-13-11-16-4-3-14(13)20-8-2-7-19(9-10-20)12-15-17-5-6-18-15/h3-6,11H,2,7-10,12H2,1H3,(H,17,18)
• InChIKey: IOOCAQQHMKSSBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-(1H-imidazol-2-ylmethyl)-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 12.61862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3814868
• LogD (pH = 7.4): -0.10356485
• Log P: 0.9632875
• 摩尔折射率: 81.1808 cm^3
• 极化性: 30.583982 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.24
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3