[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 701617
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: c1(ncc(CN(C(Cc2nccnc2)C)C)cn1)C1CCCCC1
• Canonical SMILES: CC(N(Cc1cnc(nc1)C1CCCCC1)C)Cc1nccnc1
• InChI: InChI=1S/C19H27N5/c1-15(10-18-13-20-8-9-21-18)24(2)14-16-11-22-19(23-12-16)17-6-4-3-5-7-17/h8-9,11-13,15,17H,3-7,10,14H2,1-2H3
• InChIKey: YCLPQTPTNIAKLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07316953
• LogD (pH = 7.4): 1.710816
• Log P: 2.4813104
• 摩尔折射率: 95.9864 cm^3
• 极化性: 37.241104 Å^3
• 极化表面积: 54.8 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: 5
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.03
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 6