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

• ChemBase编号: 846769
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1)CNc1ncnc(c1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C)C1CCC1
• InChI: InChI=1S/C18H24N6O/c1-13-8-17(21-12-20-13)19-10-15-9-16-11-23(6-3-7-24(16)22-15)18(25)14-4-2-5-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,19,20,21)
• InChIKey: SDMNDMDOMYYYNO-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)-6-methylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.792065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.056598175
• LogD (pH = 7.4): 0.6652664
• Log P: 0.68323827
• 摩尔折射率: 108.4029 cm^3
• 极化性: 36.016525 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: 0.9
• LOG S: -2.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4