3-{[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol

• ChemBase编号: 479910
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(cc(n1)C)NCc1n[nH]c2c1CCC2)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)Nc1nc(NCc2n[nH]c3c2CCC3)cc(n1)C
• InChI: InChI=1S/C18H20N6O/c1-11-8-17(19-10-16-14-6-3-7-15(14)23-24-16)22-18(20-11)21-12-4-2-5-13(25)9-12/h2,4-5,8-9,25H,3,6-7,10H2,1H3,(H,23,24)(H2,19,20,21,22)
• InChIKey: YGXUPBDHIMWUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• IUPAC传统名: 3-{[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-6-methylpyrimidin-2-yl]amino}phenol
• 别名: 3-({4-methyl-6-[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]pyrimidin-2-yl}amino)phenol

理论计算性质

JChem

• Acid pKa: 9.630825
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8065121
• LogD (pH = 7.4): 2.8678563
• Log P: 2.945396
• 摩尔折射率: 98.9247 cm^3
• 极化性: 35.659603 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 5