2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinazolin-4-amine

• ChemBase编号: 622232
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)cccc2)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N6/c1-2-7-16(8-3-1)21-25-20-10-5-4-9-19(20)22(26-21)24-14-17-13-18-15-23-11-6-12-28(18)27-17/h1-5,7-10,13,23H,6,11-12,14-15H2,(H,24,25,26)
• InChIKey: QBPJGMAIOIJXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinazolin-4-amine
• IUPAC传统名: 2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}quinazolin-4-amine
• 别名: 2-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)quinazolin-4-amine

理论计算性质

JChem

• Acid pKa: 17.407072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4389182
• LogD (pH = 7.4): 2.2359464
• Log P: 3.495894
• 摩尔折射率: 133.7346 cm^3
• 极化性: 43.84149 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -2.36
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4