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

• ChemBase编号: 733253
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)c1nn2c(c1)CN(CCC2)C(C)C)C
• InChI: InChI=1S/C18H27N7O/c1-13(2)24-6-5-7-25-15(12-24)8-16(22-25)17(26)23(4)11-14-9-20-18(19-3)21-10-14/h8-10,13H,5-7,11-12H2,1-4H3,(H,19,20,21)
• InChIKey: LVSAIBBOVWHZEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-isopropyl-N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.555765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4718472
• LogD (pH = 7.4): 0.1831868
• Log P: 0.5606912
• 摩尔折射率: 115.3619 cm^3
• 极化性: 38.065403 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 0.65
• LOG S: -2.36
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5