N-[2-(dimethylamino)ethyl]-5-(isoquinolin-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 329550
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(nn2c(c1)CN(c1c3c(ccn1)cccc3)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CCC2)c1nccc2c1cccc2)C
• InChI: InChI=1S/C21H26N6O/c1-25(2)13-10-23-21(28)19-14-17-15-26(11-5-12-27(17)24-19)20-18-7-4-3-6-16(18)8-9-22-20/h3-4,6-9,14H,5,10-13,15H2,1-2H3,(H,23,28)
• InChIKey: OFPPMWYMLQRMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(isoquinolin-1-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(isoquinolin-1-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-isoquinolin-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0378432
• LogD (pH = 7.4): 0.6742746
• Log P: 1.8871318
• 摩尔折射率: 123.0055 cm^3
• 极化性: 42.767307 Å^3
• 极化表面积: 66.29 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: 2.31
• LOG S: -3.93
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5