N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 507537
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nn2c(c1)CN(c1c3sccc3ncn1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CCC2)c1ncnc2c1scc2
• InChI: InChI=1S/C16H18N6O2S/c23-6-3-17-16(24)13-8-11-9-21(4-1-5-22(11)20-13)15-14-12(2-7-25-14)18-10-19-15/h2,7-8,10,23H,1,3-6,9H2,(H,17,24)
• InChIKey: FCGRJEPEYNMHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{thieno[3,2-d]pyrimidin-4-yl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-thieno[3,2-d]pyrimidin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.020694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7382986
• LogD (pH = 7.4): 0.7448613
• Log P: 0.7449457
• 摩尔折射率: 106.6178 cm^3
• 极化性: 36.00479 Å^3
• 极化表面积: 96.17 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: 2
• Log P: 0.82
• LOG S: -2.51
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 4