2,3-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 646705
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2S/c1-10-11(2)26-17-20-9-14(16(25)23(10)17)15(24)19-7-12-6-13-8-18-4-3-5-22(13)21-12/h6,9,18H,3-5,7-8H2,1-2H3,(H,19,24)
• InChIKey: JTDPOLDKIQXNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-5-oxo-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: 2,3-dimethyl-5-oxo-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8735075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9129286
• LogD (pH = 7.4): -1.2844298
• Log P: -0.027369479
• 摩尔折射率: 113.169 cm^3
• 极化性: 37.96705 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.79
• LOG S: -1.7
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 3