N-cyclohexyl-5-(1-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine

• ChemBase编号: 586083
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: c1(nc(c(cn1)C(NCc1cn(nc1)CC)C)C)N(C1CCCCC1)C
• Canonical SMILES: CCn1ncc(c1)CNC(c1cnc(nc1C)N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H32N6/c1-5-26-14-17(12-23-26)11-21-15(2)19-13-22-20(24-16(19)3)25(4)18-9-7-6-8-10-18/h12-15,18,21H,5-11H2,1-4H3
• InChIKey: KLRXPPRZKVTEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-5-(1-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• IUPAC传统名: N-cyclohexyl-5-(1-{[(1-ethylpyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethylpyrimidin-2-amine
• 别名: N-cyclohexyl-5-(1-{[(1-ethyl-1H-pyrazol-4-yl)methyl]amino}ethyl)-N,4-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7577085
• LogD (pH = 7.4): 2.492345
• Log P: 3.251271
• 摩尔折射率: 118.634 cm^3
• 极化性: 40.653656 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6