methyl 5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 590018
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)NCC)CCC2)C(=O)OC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H22N6O2/c1-3-17-16-18-8-12(9-19-16)10-21-5-4-6-22-13(11-21)7-14(20-22)15(23)24-2/h7-9H,3-6,10-11H2,1-2H3,(H,17,18,19)
• InChIKey: SHTOTMLSNVXSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.00699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1122608
• LogD (pH = 7.4): 0.4121437
• Log P: 0.6496007
• 摩尔折射率: 104.0966 cm^3
• 极化性: 34.151035 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.72
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6