(2S,4S)-4-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 417943
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12n(nc(c1)CNC(=O)[C@H]1N(C[C@H](C1)N)C)CCN(C2)C1CCCCC1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1)C
• InChI: InChI=1S/C19H32N6O/c1-23-12-14(20)9-18(23)19(26)21-11-15-10-17-13-24(7-8-25(17)22-15)16-5-3-2-4-6-16/h10,14,16,18H,2-9,11-13,20H2,1H3,(H,21,26)/t14-,18-/m0/s1
• InChIKey: VRBRSRFOUOBMLT-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.714337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.128065
• LogD (pH = 7.4): -2.2558892
• Log P: 0.17100911
• 摩尔折射率: 113.5125 cm^3
• 极化性: 40.11721 Å^3
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.43
• LOG S: -2.77
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4