4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 353374
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2cc(CN(C)C)ccc2)C)ncc1
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1nccc(n1)c1cn(nc1C)C)C)C
• InChI: InChI=1S/C20H26N6/c1-15-18(14-26(5)23-15)19-9-10-21-20(22-19)25(4)13-17-8-6-7-16(11-17)12-24(2)3/h6-11,14H,12-13H2,1-5H3
• InChIKey: ZYDQSJIHMRETMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-({3-[(dimethylamino)methyl]phenyl}methyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-4-(1,3-dimethylpyrazol-4-yl)-N-methylpyrimidin-2-amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.057268564
• LogD (pH = 7.4): 1.5795828
• Log P: 3.094741
• 摩尔折射率: 118.5113 cm^3
• 极化性: 41.32344 Å^3
• 极化表面积: 50.08 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: -2.95
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6