5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile

• ChemBase编号: 484673
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1c(N2Cc3n(nc(c3)C#N)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CC2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C17H21N7/c1-22(2)17-19-15-6-4-3-5-14(15)16(20-17)23-7-8-24-13(11-23)9-12(10-18)21-24/h9H,3-8,11H2,1-2H3
• InChIKey: BRJGPSYKHGBVFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• IUPAC传统名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonitrile
• 别名: 5-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.525826
• LogD (pH = 7.4): 2.8154302
• Log P: 3.0079927
• 摩尔折射率: 105.6715 cm^3
• 极化性: 33.948696 Å^3
• 极化表面积: 73.87 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: 0
• Log P: 2.93
• LOG S: -4.32
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 2