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

• ChemBase编号: 596927
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nc(c1)CNc1cc(C3CC3)ncn1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc(c1)C1CC1)C1CCC1
• InChI: InChI=1S/C20H26N6O/c27-20(15-3-1-4-15)25-7-2-8-26-17(12-25)9-16(24-26)11-21-19-10-18(14-5-6-14)22-13-23-19/h9-10,13-15H,1-8,11-12H2,(H,21,22,23)
• InChIKey: QXFQFUYBFXHRRF-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-cyclopropylpyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-cyclopropylpyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-cyclopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.714817
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1092283
• LogD (pH = 7.4): 1.4561102
• Log P: 1.4630345
• 摩尔折射率: 115.8021 cm^3
• 极化性: 38.9676 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.14
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5