4-[({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 454537
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12n(nc(c1)CNc1c(c(ncc1)OC)C#N)CCCN(C2)C(=O)C
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C17H20N6O2/c1-12(24)22-6-3-7-23-14(11-22)8-13(21-23)10-20-16-4-5-19-17(25-2)15(16)9-18/h4-5,8H,3,6-7,10-11H2,1-2H3,(H,19,20)
• InChIKey: CPXTWZXVBKIIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-2-methoxypyridine-3-carbonitrile
• 别名: 4-{[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.941822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2706282
• LogD (pH = 7.4): -0.26826417
• Log P: -0.26823395
• 摩尔折射率: 105.1748 cm^3
• 极化性: 34.730724 Å^3
• 极化表面积: 96.07 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: 1
• Log P: 0.86
• LOG S: -2.68
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 4