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

• ChemBase编号: 838906
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: c1(cn(nc1)CC)CN(Cc1nc(ncc1)CC)C
• Canonical SMILES: CCn1ncc(c1)CN(Cc1ccnc(n1)CC)C
• InChI: InChI=1S/C14H21N5/c1-4-14-15-7-6-13(17-14)11-18(3)9-12-8-16-19(5-2)10-12/h6-8,10H,4-5,9,11H2,1-3H3
• InChIKey: ZBYNBOKVFYUUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(2-ethylpyrimidin-4-yl)methyl]methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(2-ethylpyrimidin-4-yl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-[(2-ethylpyrimidin-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): 0.9578181
• LogD (pH = 7.4): 1.6881833
• Log P: 1.7131358
• 摩尔折射率: 88.2587 cm^3
• 极化性: 29.193357 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: 0.59
• LOG S: -0.59
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6