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

• ChemBase编号: 778629
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1cc(ncc1)N
• Canonical SMILES: Nc1nccc(c1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C14H18N6O/c15-13-6-10(2-4-17-13)14(21)18-8-11-7-12-9-16-3-1-5-20(12)19-11/h2,4,6-7,16H,1,3,5,8-9H2,(H2,15,17)(H,18,21)
• InChIKey: NZAGRRSSXIWIPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8188448
• LogD (pH = 7.4): -2.0629642
• Log P: -0.8039889
• 摩尔折射率: 91.9058 cm^3
• 极化性: 29.745937 Å^3
• 极化表面积: 97.86 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: 4
• 质子供体: 3
• Log P: -0.64
• LOG S: -2.05
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 3