N-cyclopropyl-3-[5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase编号: 544949
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1c3c([nH]cn3)ncn1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C18H22N8O/c27-15(23-12-2-3-12)5-4-13-8-14-9-25(6-1-7-26(14)24-13)18-16-17(20-10-19-16)21-11-22-18/h8,10-12H,1-7,9H2,(H,23,27)(H,19,20,21,22)
• InChIKey: LBKIANBZZWPFAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[5-(9H-purin-6-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[5-(9H-purin-6-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• 别名: N-cyclopropyl-3-[5-(9H-purin-6-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.835614
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10148295
• LogD (pH = 7.4): 0.20067547
• Log P: 0.20525709
• 摩尔折射率: 112.0323 cm^3
• 极化性: 37.854218 Å^3
• 极化表面积: 104.62 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: 2
• Log P: 0.04
• LOG S: -3.22
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 5