N4-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 435645
• 分子式: C14H18N6
• 平均质量: 270.33292
• 单一同位素质量: 270.15929461
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C14H18N6/c1-9-6-17-10(7-16-9)8-18-13-11-4-2-3-5-12(11)19-14(15)20-13/h6-7H,2-5,8H2,1H3,(H3,15,18,19,20)
• InChIKey: KPTXKJNTRGNGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(5-methylpyrazin-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.64906
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.91908836
• LogD (pH = 7.4): 0.39065355
• Log P: 0.79497164
• 摩尔折射率: 79.3025 cm^3
• 极化性: 28.708387 Å^3
• 极化表面积: 89.61 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: 2
• Log P: 1.84
• LOG S: -2.35
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3