4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-2-amine

• ChemBase编号: 481679
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)N)CCC2)C(=O)N1CCCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C18H22N6O2/c19-16-10-13(4-5-20-16)17(25)23-8-3-9-24-14(12-23)11-15(21-24)18(26)22-6-1-2-7-22/h4-5,10-11H,1-3,6-9,12H2,(H2,19,20)
• InChIKey: MUJOVXULNPIYMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]pyridin-2-amine
• 别名: 4-{[2-(pyrrolidin-1-ylcarbonyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2493002
• LogD (pH = 7.4): -0.13222814
• Log P: -0.1304933
• 摩尔折射率: 110.1175 cm^3
• 极化性: 35.973633 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.55
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 2