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

• ChemBase编号: 853840
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2ccc(n3nccc3)cc2)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C20H21N7/c1-15-18(14-26(3)24-15)19-9-11-21-20(23-19)25(2)13-16-5-7-17(8-6-16)27-12-4-10-22-27/h4-12,14H,13H2,1-3H3
• InChIKey: WPEKWVXXUATYJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 118.3303 cm^3
• 极化性: 41.340603 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2374141
• LogD (pH = 7.4): 3.2391407
• Log P: 3.239163