6-(3-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 464840
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1c(ccn1CCN(C)C)c1cc(c2cc(ncn2)N(C)C)ccc1
• Canonical SMILES: CN(CCn1ccc(n1)c1cccc(c1)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C19H24N6/c1-23(2)10-11-25-9-8-17(22-25)15-6-5-7-16(12-15)18-13-19(24(3)4)21-14-20-18/h5-9,12-14H,10-11H2,1-4H3
• InChIKey: HMZNIZFKQWYBLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(3-{1-[2-(dimethylamino)ethyl]pyrazol-3-yl}phenyl)-N,N-dimethylpyrimidin-4-amine
• 别名: 6-(3-{1-[2-(dimethylamino)ethyl]-1H-pyrazol-3-yl}phenyl)-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16561982
• LogD (pH = 7.4): 1.9423951
• Log P: 3.2648928
• 摩尔折射率: 113.9153 cm^3
• 极化性: 40.96004 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: 3.16
• LOG S: -3.35
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6