2-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 570876
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(nc(nc2c1CCCC2)N)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C18H21N7/c19-12-13-4-3-7-21-16(13)24-8-10-25(11-9-24)17-14-5-1-2-6-15(14)22-18(20)23-17/h3-4,7H,1-2,5-6,8-11H2,(H2,20,22,23)
• InChIKey: BORTXHQFKHITAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-[4-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.690958
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2209183
• LogD (pH = 7.4): 2.5442939
• Log P: 2.899388
• 摩尔折射率: 99.596 cm^3
• 极化性: 35.609856 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.25
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 2