4-methyl-5-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}pentane-1,4-diol

• ChemBase编号: 823485
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n12c(nc(cc1NCC(O)(CCCO)C)C(C)C)cc(n2)C
• Canonical SMILES: OCCCC(CNc1cc(nc2n1nc(c2)C)C(C)C)(O)C
• InChI: InChI=1S/C16H26N4O2/c1-11(2)13-9-14(17-10-16(4,22)6-5-7-21)20-15(18-13)8-12(3)19-20/h8-9,11,17,21-22H,5-7,10H2,1-4H3
• InChIKey: DLMXUIPICCVLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}pentane-1,4-diol
• IUPAC传统名: 5-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-4-methylpentane-1,4-diol
• 别名: 5-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-4-methyl-1,4-pentanediol

理论计算性质

JChem

• Acid pKa: 14.656635
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.258394
• LogD (pH = 7.4): 1.2587616
• Log P: 1.2587663
• 摩尔折射率: 98.0081 cm^3
• 极化性: 33.027565 Å^3
• 极化表面积: 82.68 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: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -2.76
• 极化表面积: 82.68 Å^2
• 可自由旋转的化学键: 7