N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidin-2-amine

• ChemBase编号: 865513
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(c2nc(ncc2C)N(C/C=C/c2ccccc2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(ncc1C)N(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C19H21N5/c1-15-12-20-19(22-18(15)17-13-21-24(3)14-17)23(2)11-7-10-16-8-5-4-6-9-16/h4-10,12-14H,11H2,1-3H3/b10-7+
• InChIKey: NTIOYIVTZMUXAE-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,5-dimethyl-4-(1-methylpyrazol-4-yl)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidin-2-amine
• 别名: N,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2E)-3-phenyl-2-propen-1-yl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.144279
• LogD (pH = 7.4): 4.1452985
• Log P: 4.1453114
• 摩尔折射率: 110.7369 cm^3
• 极化性: 37.807465 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.58
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5