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

• ChemBase编号: 864295
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C18H24N6OS/c1-26-18-19-7-6-16(21-18)20-11-14-10-15-12-23(8-3-9-24(15)22-14)17(25)13-4-2-5-13/h6-7,10,13H,2-5,8-9,11-12H2,1H3,(H,19,20,21)
• InChIKey: YLGKISWTPZURSQ-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-(methylsulfanyl)pyrimidin-4-amine
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(methylsulfanyl)pyrimidin-4-amine
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-(methylthio)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.426538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5163147
• LogD (pH = 7.4): 1.8520778
• Log P: 1.8588712
• 摩尔折射率: 116.5163 cm^3
• 极化性: 39.172844 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5