2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 686313
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(cc(n1)C)c1cc(c2nn(cc2)CCO)ccc1)N1CCCC1
• Canonical SMILES: OCCn1ccc(n1)c1cccc(c1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H23N5O/c1-15-13-19(22-20(21-15)24-8-2-3-9-24)17-6-4-5-16(14-17)18-7-10-25(23-18)11-12-26/h4-7,10,13-14,26H,2-3,8-9,11-12H2,1H3
• InChIKey: AEYZCBNUSQOOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-{3-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]phenyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-{3-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]phenyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.399369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1415877
• LogD (pH = 7.4): 3.177169
• Log P: 3.1776423
• 摩尔折射率: 113.9535 cm^3
• 极化性: 41.04317 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 3.35
• LOG S: -4.61
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5