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

• ChemBase编号: 689807
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncnc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cncnc1C)C1CCC1
• InChI: InChI=1S/C19H24N6O2/c1-13-17(10-20-12-22-13)18(26)21-9-15-8-16-11-24(6-3-7-25(16)23-15)19(27)14-4-2-5-14/h8,10,12,14H,2-7,9,11H2,1H3,(H,21,26)
• InChIKey: KOFOYQYJLGCYHY-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)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyrimidine-5-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.05221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30973247
• LogD (pH = 7.4): -0.30968255
• Log P: -0.30968103
• 摩尔折射率: 111.8707 cm^3
• 极化性: 37.749577 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: -0.24
• LOG S: -2.99
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4