2-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-(pyrimidin-5-yl)phenol

• ChemBase编号: 634384
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(cc(c2cncnc2)ccc1O)CNCCC1=CCCCC1
• Canonical SMILES: Oc1ccc(cc1CNCCC1=CCCCC1)c1cncnc1
• InChI: InChI=1S/C19H23N3O/c23-19-7-6-16(18-12-21-14-22-13-18)10-17(19)11-20-9-8-15-4-2-1-3-5-15/h4,6-7,10,12-14,20,23H,1-3,5,8-9,11H2
• InChIKey: QBCWGZMAICMQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-(pyrimidin-5-yl)phenol
• IUPAC传统名: 2-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-4-(pyrimidin-5-yl)phenol
• 别名: 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)-4-(5-pyrimidinyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7615676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.02080682
• LogD (pH = 7.4): 1.3991901
• Log P: 1.8810666
• 摩尔折射率: 94.3604 cm^3
• 极化性: 37.276703 Å^3
• 极化表面积: 58.04 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: 3.22
• LOG S: -3.44
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 6