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

• ChemBase编号: 713290
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)SC)CCCN(C2)CC(C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C18H26N6OS/c1-13(2)11-23-5-4-6-24-16(12-23)7-15(22-24)10-19-17(25)14-8-20-18(26-3)21-9-14/h7-9,13H,4-6,10-12H2,1-3H3,(H,19,25)
• InChIKey: BTXWFKSGZKSNOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.847978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2058247
• LogD (pH = 7.4): 0.54757637
• Log P: 1.6589959
• 摩尔折射率: 117.4569 cm^3
• 极化性: 39.991825 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6