2-(4-methyl-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 534710
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(nc(cc(n1)C)NCCN1CCCC1)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCN2CCCC2)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H22N4O/c1-13-12-16(18-8-11-21-9-4-5-10-21)20-17(19-13)14-6-2-3-7-15(14)22/h2-3,6-7,12,22H,4-5,8-11H2,1H3,(H,18,19,20)
• InChIKey: XQQWQAFAFOFSKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-{4-methyl-6-[(2-pyrrolidin-1-ylethyl)amino]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.314424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3747166
• LogD (pH = 7.4): 1.260408
• Log P: 1.4088748
• 摩尔折射率: 100.7732 cm^3
• 极化性: 34.174667 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.96
• LOG S: -0.69
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5