{1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl}methanol

• ChemBase编号: 411850
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(Cc2cnc(nc2)C2CCCCC2)C(CO)CCCCC1
• Canonical SMILES: OCC1CCCCCN1Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C18H29N3O/c22-14-17-9-5-2-6-10-21(17)13-15-11-19-18(20-12-15)16-7-3-1-4-8-16/h11-12,16-17,22H,1-10,13-14H2
• InChIKey: ZJDHRDOHILAPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl}methanol
• IUPAC传统名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl}methanol
• 别名: {1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.112077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24628551
• LogD (pH = 7.4): 2.0357919
• Log P: 3.0469356
• 摩尔折射率: 89.7971 cm^3
• 极化性: 34.92949 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -2.9
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4