N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 670016
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12n(nc(c1)CNc1ncccn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncccn1)C1CCC1
• InChI: InChI=1S/C17H22N6O/c24-16(13-4-1-5-13)22-8-3-9-23-15(12-22)10-14(21-23)11-20-17-18-6-2-7-19-17/h2,6-7,10,13H,1,3-5,8-9,11-12H2,(H,18,19,20)
• InChIKey: YDQJCPITZJUMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidin-2-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.9401865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63313586
• LogD (pH = 7.4): 0.6361578
• Log P: 0.63619655
• 摩尔折射率: 103.4439 cm^3
• 极化性: 34.260414 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.36
• LOG S: -1.89
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4