4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 399456
• 分子式: C20H17ClN6
• 平均质量: 376.84218
• 单一同位素质量: 376.12032225
• SMILES: c1(cn(nc1)c1cc(Cl)ccc1)c1nc(N(Cc2ncccc2)C)ncc1
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)c1ccnc(n1)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H17ClN6/c1-26(14-17-6-2-3-9-22-17)20-23-10-8-19(25-20)15-12-24-27(13-15)18-7-4-5-16(21)11-18/h2-13H,14H2,1H3
• InChIKey: GFHFCAKPHAJDSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(3-chlorophenyl)pyrazol-4-yl]-N-methyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(3-chlorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1286826
• LogD (pH = 7.4): 4.1475315
• Log P: 4.1477766
• 摩尔折射率: 106.9611 cm^3
• 极化性: 41.963013 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.06
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5