[(2-cyclohexylpyrimidin-5-yl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 524778
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(ncc(CN(C(c2ncccc2)CC)C)cn1)C1CCCCC1
• Canonical SMILES: CCC(c1ccccn1)N(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C20H28N4/c1-3-19(18-11-7-8-12-21-18)24(2)15-16-13-22-20(23-14-16)17-9-5-4-6-10-17/h7-8,11-14,17,19H,3-6,9-10,15H2,1-2H3
• InChIKey: MRFPTOCWVRHKQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.0178947
• Log P: 4.1315074
• 摩尔折射率: 98.043 cm^3
• 极化性: 38.227226 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7404835

Provided by Chembridge

• Log P: 3.03
• LOG S: -1.85
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0