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

• ChemBase编号: 564494
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nc(c1)CNc1c3c(ncn1)CCC3)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1ncnc2c1CCC2)C1CCC1
• InChI: InChI=1S/C20H26N6O/c27-20(14-4-1-5-14)25-8-3-9-26-16(12-25)10-15(24-26)11-21-19-17-6-2-7-18(17)22-13-23-19/h10,13-14H,1-9,11-12H2,(H,21,22,23)
• InChIKey: QOFCARXDJNHZCD-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)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.204151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0774562
• LogD (pH = 7.4): 1.4264816
• Log P: 1.4334695
• 摩尔折射率: 116.2688 cm^3
• 极化性: 38.89264 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: 1.56
• LOG S: -3.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4