N4-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 532598
• 分子式: C15H17N9
• 平均质量: 323.35578
• 单一同位素质量: 323.16069159
• SMILES: c1(nc([nH]n1)CNc1nc(nc2c1CCCC2)N)c1nccnc1
• Canonical SMILES: Nc1nc(NCc2[nH]nc(n2)c2cnccn2)c2c(n1)CCCC2
• InChI: InChI=1S/C15H17N9/c16-15-20-10-4-2-1-3-9(10)13(22-15)19-8-12-21-14(24-23-12)11-7-17-5-6-18-11/h5-7H,1-4,8H2,(H,21,23,24)(H3,16,19,20,22)
• InChIKey: NUNNOXSIRUFIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 8.33796
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.5303172
• LogD (pH = 7.4): 0.70538336
• Log P: 0.8296585
• 摩尔折射率: 102.4608 cm^3
• 极化性: 33.183174 Å^3
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.73
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 4