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

• ChemBase编号: 761782
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1)N)CCC2)C(=O)NC1CC1
• Canonical SMILES: Nc1nccc(n1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C15H19N7O/c16-15-17-5-4-13(19-15)21-6-1-7-22-11(9-21)8-12(20-22)14(23)18-10-2-3-10/h4-5,8,10H,1-3,6-7,9H2,(H,18,23)(H2,16,17,19)
• InChIKey: WEKBTYVIXCHWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.167787
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81225437
• LogD (pH = 7.4): 0.26106563
• Log P: 0.48859724
• 摩尔折射率: 99.215 cm^3
• 极化性: 31.468204 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.11
• LOG S: -1.85
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3