[(2-cyclohexylpyrimidin-5-yl)methyl][(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 526276
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1cnc(nc1)C1CCCCC1)C
• Canonical SMILES: CCn1ncc(c1C)CN(Cc1cnc(nc1)C1CCCCC1)C
• InChI: InChI=1S/C19H29N5/c1-4-24-15(2)18(12-22-24)14-23(3)13-16-10-20-19(21-11-16)17-8-6-5-7-9-17/h10-12,17H,4-9,13-14H2,1-3H3
• InChIKey: JZANWRNAUYQLJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl][(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl][(1-ethyl-5-methylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(2-cyclohexylpyrimidin-5-yl)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4832879
• LogD (pH = 7.4): 2.8785663
• Log P: 3.0374951
• 摩尔折射率: 110.5059 cm^3
• 极化性: 37.5969 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.58
• LOG S: -2.78
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6