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

• ChemBase编号: 834661
• 分子式: C16H18N8
• 平均质量: 322.36772
• 单一同位素质量: 322.16544262
• SMILES: n1c(n[nH]c1CNc1nc(nc2c1CCCC2)N)c1ccncc1
• Canonical SMILES: Nc1nc(NCc2[nH]nc(n2)c2ccncc2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H18N8/c17-16-20-12-4-2-1-3-11(12)15(22-16)19-9-13-21-14(24-23-13)10-5-7-18-8-6-10/h5-8H,1-4,9H2,(H,21,23,24)(H3,17,19,20,22)
• InChIKey: UCKVFAUMVKZMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-[(3-pyridin-4-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: 7.9965873
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.31356007
• LogD (pH = 7.4): 1.4552585
• Log P: 1.4493183
• 摩尔折射率: 104.9897 cm^3
• 极化性: 34.04169 Å^3
• 极化表面积: 118.29 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: 5
• 质子供体: 3
• Log P: 2.28
• LOG S: -2.15
• 极化表面积: 118.29 Å^2
• 可自由旋转的化学键: 4