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

• ChemBase编号: 775134
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(c(nn1C)C)c(C(=O)NCc1nn3c(c1)CNCCC3)cc(n2)C
• Canonical SMILES: Cc1cc(C(=O)NCc2cc3n(n2)CCCNC3)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C18H23N7O/c1-11-7-15(16-12(2)22-24(3)17(16)21-11)18(26)20-9-13-8-14-10-19-5-4-6-25(14)23-13/h7-8,19H,4-6,9-10H2,1-3H3,(H,20,26)
• InChIKey: GMIJGADADOHSTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3782692
• LogD (pH = 7.4): -1.7496433
• Log P: -0.49258012
• 摩尔折射率: 121.2586 cm^3
• 极化性: 37.540684 Å^3
• 极化表面积: 89.66 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: -0.08
• LOG S: -3.02
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 3