N,N-dimethyl-2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 615854
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: c12n(nc(c1)CNc1nc(ncc1)SC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CSc1nccc(n1)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C16H23N7OS/c1-21(2)16(24)22-7-4-8-23-13(11-22)9-12(20-23)10-18-14-5-6-17-15(19-14)25-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: FNQWVRVTGVDINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-({[2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-({[2-(methylthio)pyrimidin-4-yl]amino}methyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

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): 0.4057567
• LogD (pH = 7.4): 0.7415196
• Log P: 0.74831295
• 摩尔折射率: 112.9862 cm^3
• 极化性: 37.36983 Å^3
• 极化表面积: 79.18 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.96
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4