N,N-dimethyl-1-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-amine

• ChemBase编号: 424976
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(cn(nc1)c1cc(ccc1)C)c1nc(N2CC(CC2)N(C)C)ncc1
• Canonical SMILES: CN(C1CCN(C1)c1nccc(n1)c1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H24N6/c1-15-5-4-6-17(11-15)26-13-16(12-22-26)19-7-9-21-20(23-19)25-10-8-18(14-25)24(2)3/h4-7,9,11-13,18H,8,10,14H2,1-3H3
• InChIKey: PNBHRMQOXLCKDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-{4-[1-(3-methylphenyl)pyrazol-4-yl]pyrimidin-2-yl}pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-{4-[1-(3-methylphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25616282
• LogD (pH = 7.4): 1.8686728
• Log P: 3.4357274
• 摩尔折射率: 105.8497 cm^3
• 极化性: 41.375267 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.79
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4