(2S)-1-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(methylamino)propan-1-one

• ChemBase编号: 438242
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12n(nc(c1)CN(Cc1cc(OC)ccc1)C)CCN(C(=O)[C@@H](NC)C)C2
• Canonical SMILES: CN[C@H](C(=O)N1CCn2c(C1)cc(n2)CN(Cc1cccc(c1)OC)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(21-2)20(26)24-8-9-25-18(14-24)11-17(22-25)13-23(3)12-16-6-5-7-19(10-16)27-4/h5-7,10-11,15,21H,8-9,12-14H2,1-4H3/t15-/m0/s1
• InChIKey: AAMYOLAHSFTLMS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(methylamino)propan-1-one
• IUPAC传统名: (2S)-1-[2-({[(3-methoxyphenyl)methyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]-2-(methylamino)propan-1-one
• 别名: (2S)-1-[2-{[(3-methoxybenzyl)(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-N-methyl-1-oxo-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.37468
• LogD (pH = 7.4): -0.6353765
• Log P: 0.98475844
• 摩尔折射率: 117.4083 cm^3
• 极化性: 41.186207 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.51
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7