2-(4-methyl-6-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 554212
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(cc(n1)C)NC(CCn1nccc1)C)c1c(O)cccc1
• Canonical SMILES: CC(Nc1cc(C)nc(n1)c1ccccc1O)CCn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13(8-11-23-10-5-9-19-23)20-17-12-14(2)21-18(22-17)15-6-3-4-7-16(15)24/h3-7,9-10,12-13,24H,8,11H2,1-2H3,(H,20,21,22)
• InChIKey: ZURJEEIEIACHDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.35656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7662506
• LogD (pH = 7.4): 2.7532375
• Log P: 2.9399273
• 摩尔折射率: 117.4897 cm^3
• 极化性: 36.008423 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.05
• LOG S: -2.4
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 6