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

• ChemBase编号: 517560
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N(C(c1ccncn1)C)C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)23-8-5-9-24-15(11-23)10-17(21-24)18(25)22(4)14(3)16-6-7-19-12-20-16/h6-7,10,12-14H,5,8-9,11H2,1-4H3
• InChIKey: OKADCMLSCXNNEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.97143507
• LogD (pH = 7.4): 0.68194187
• Log P: 1.0593631
• 摩尔折射率: 109.1938 cm^3
• 极化性: 36.917274 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.94
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4