N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

• ChemBase编号: 539163
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1c3c(ncn1)[nH]cc3)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H23N7O/c27-17(23-13-2-3-13)5-4-14-10-15-11-25(8-1-9-26(15)24-14)19-16-6-7-20-18(16)21-12-22-19/h6-7,10,12-13H,1-5,8-9,11H2,(H,23,27)(H,20,21,22)
• InChIKey: GNSJWWOPZIRLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
• IUPAC传统名: N-cyclopropyl-3-(5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
• 别名: N-cyclopropyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-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: 13.550646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45741445
• LogD (pH = 7.4): 0.83624285
• Log P: 1.0177609
• 摩尔折射率: 114.2083 cm^3
• 极化性: 38.714928 Å^3
• 极化表面积: 91.73 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: 2
• Log P: -0.25
• LOG S: -2.96
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5