(2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

• ChemBase编号: 5909
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: OC[C@@H](CC)Nc1nc(n2ncc(C(C)C)c2n1)NCc1ccccc1
• Canonical SMILES: CC[C@@H](Nc1nc(NCc2ccccc2)n2c(n1)c(cn2)C(C)C)CO
• InChI: InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
• InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
• IUPAC传统名: (2R)-2-{[4-(benzylamino)-8-isopropylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol
• 别名: (2R)-2-{[4-(benzylamino)-8-(1-methylethyl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol

登记号

• PubChem SID: 99444756; 160969335
• PubChem CID: 25190761

理论计算性质

JChem

• Acid pKa: 13.052851
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4408765
• LogD (pH = 7.4): 3.4928153
• Log P: 3.493523
• 摩尔折射率: 116.7931 cm^3
• 极化性: 38.63515 Å^3
• 极化表面积: 87.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.21
• LOG S: -4.43
• 溶解度: 1.32e-02 g/l

详细说明

DrugBank - DB08285

Drug information: experimental