methyl 5-(2,6-dimethoxypyrimidine-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase编号: 507179
• 分子式: C16H19N5O5
• 平均质量: 361.35256
• 单一同位素质量: 361.13861873
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc(nc(c1)OC)OC)CCC2)C(=O)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C16H19N5O5/c1-24-13-8-11(17-16(18-13)26-3)14(22)20-5-4-6-21-10(9-20)7-12(19-21)15(23)25-2/h7-8H,4-6,9H2,1-3H3
• InChIKey: UQALCGNNMPYNBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8415754
• LogD (pH = 7.4): 0.8415756
• Log P: 0.8415756
• 摩尔折射率: 102.3512 cm^3
• 极化性: 34.079464 Å^3
• 极化表面积: 108.67 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: 8
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 108.67 Å^2
• 可自由旋转的化学键: 5