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

• ChemBase编号: 327169
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H19N7O/c1-11-6-18-15-14(9-20-23(15)10-11)16(24)19-7-12-5-13-8-17-3-2-4-22(13)21-12/h5-6,9-10,17H,2-4,7-8H2,1H3,(H,19,24)
• InChIKey: MYYREIDGVURLJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.631484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0442622
• LogD (pH = 7.4): -1.4157602
• Log P: -0.15869981
• 摩尔折射率: 111.8056 cm^3
• 极化性: 33.347874 Å^3
• 极化表面积: 89.14 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: 0.12
• LOG S: -2.98
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3