N-cyclopropyl-5-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 514429
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(nn2c(c1)CN(c1cc(ncn1)NC(C)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: CC(Nc1ncnc(c1)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C18H25N7O/c1-12(2)21-16-9-17(20-11-19-16)24-6-3-7-25-14(10-24)8-15(23-25)18(26)22-13-4-5-13/h8-9,11-13H,3-7,10H2,1-2H3,(H,22,26)(H,19,20,21)
• InChIKey: LBDGOBXUMATXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-{6-[(propan-2-yl)amino]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[6-(isopropylamino)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[6-(isopropylamino)pyrimidin-4-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: 14.168749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.10133284
• LogD (pH = 7.4): 1.3402014
• Log P: 1.4793558
• 摩尔折射率: 114.2433 cm^3
• 极化性: 36.96212 Å^3
• 极化表面积: 87.97 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: 1.14
• LOG S: -2.77
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5