N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 749568
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12n(nc(c1)CNC(=O)c1c(nc(nc1)C)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(nc1C)C)C1CCC1
• InChI: InChI=1S/C20H26N6O2/c1-13-18(11-21-14(2)23-13)19(27)22-10-16-9-17-12-25(7-4-8-26(17)24-16)20(28)15-5-3-6-15/h9,11,15H,3-8,10,12H2,1-2H3,(H,22,27)
• InChIKey: MDJKRLJQKWKXBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4138155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15175268
• LogD (pH = 7.4): 0.15203579
• Log P: 0.15203978
• 摩尔折射率: 116.4951 cm^3
• 极化性: 39.508865 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.04
• LOG S: -3.33
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4