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

• ChemBase编号: 564512
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c12n(nc(c1)CNc1ncc(cn1)OC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COc1cnc(nc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6O2/c1-26-16-10-20-18(21-11-16)19-9-14-8-15-12-23(6-3-7-24(15)22-14)17(25)13-4-2-5-13/h8,10-11,13H,2-7,9,12H2,1H3,(H,19,20,21)
• InChIKey: KEQVROVWRKTUSF-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)-5-methoxypyrimidin-2-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methoxypyrimidin-2-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.587909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.47789803
• LogD (pH = 7.4): 0.47851738
• Log P: 0.4785253
• 摩尔折射率: 109.9071 cm^3
• 极化性: 36.800632 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5