3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)pyridin-2-amine

• ChemBase编号: 357639
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(c2c(nccc2)N)n(ccn1)CCNc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1NCCn1ccnc1c1cccnc1N
• InChI: InChI=1S/C16H18N6/c1-12-11-18-6-4-14(12)19-7-9-22-10-8-21-16(22)13-3-2-5-20-15(13)17/h2-6,8,10-11H,7,9H2,1H3,(H2,17,20)(H,18,19)
• InChIKey: KBIJPNPARDVMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)pyridin-2-amine
• IUPAC传统名: 3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}imidazol-2-yl)pyridin-2-amine
• 别名: 3-(1-{2-[(3-methylpyridin-4-yl)amino]ethyl}-1H-imidazol-2-yl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5603089
• LogD (pH = 7.4): 0.26516074
• Log P: 1.2213292
• 摩尔折射率: 99.0352 cm^3
• 极化性: 32.852448 Å^3
• 极化表面积: 81.65 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.64
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 5