N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazin-2-amine

• ChemBase编号: 737258
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c(CNc2nccnc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNc1nccnc1)CCc1ccccn1
• InChI: InChI=1S/C18H20N6/c1-24(12-7-16-6-2-3-8-20-16)18-15(5-4-9-22-18)13-23-17-14-19-10-11-21-17/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,23)
• InChIKey: CIXOQXODAZXHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazin-2-amine
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]pyrazin-2-amine
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-2-pyrazinamine

理论计算性质

JChem

• Acid pKa: 17.27859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.67449784
• LogD (pH = 7.4): 1.609295
• Log P: 1.639724
• 摩尔折射率: 96.0822 cm^3
• 极化性: 35.491776 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -4.33
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 7