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

• ChemBase编号: 770848
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1)CNc1c(c(ncn1)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc(c1C)C)C1CCC1
• InChI: InChI=1S/C19H26N6O/c1-13-14(2)21-12-22-18(13)20-10-16-9-17-11-24(7-4-8-25(17)23-16)19(26)15-5-3-6-15/h9,12,15H,3-8,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: ZUVRUQJTUFRPBL-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)-5,6-dimethylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5,6-dimethylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-5,6-dimethylpyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 75.94 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.38659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6808036
• LogD (pH = 7.4): 1.1840488
• Log P: 1.1966597
• 摩尔折射率: 113.4441 cm^3
• 极化性: 37.778984 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4