[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine

• ChemBase编号: 530926
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc(ncc1)C(C)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H31N5O/c1-7-24-16(5)18(15(4)22-24)13-23(10-11-25-6)12-17-8-9-20-19(21-17)14(2)3/h8-9,14H,7,10-13H2,1-6H3
• InChIKey: KCFXGYPYIHKJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[2-(propan-2-yl)pyrimidin-4-yl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl][(2-isopropylpyrimidin-4-yl)methyl](2-methoxyethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-[(2-isopropylpyrimidin-4-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7451522
• LogD (pH = 7.4): 2.4638822
• Log P: 2.4879844
• 摩尔折射率: 113.6179 cm^3
• 极化性: 38.93404 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.29
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9