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

• ChemBase编号: 721313
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(c2nc(ncc2C)NCc2cc(N3CCCC3)ccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2cccc(c2)N2CCCC2)ncc1C
• InChI: InChI=1S/C20H24N6/c1-15-11-21-20(24-19(15)17-13-23-25(2)14-17)22-12-16-6-5-7-18(10-16)26-8-3-4-9-26/h5-7,10-11,13-14H,3-4,8-9,12H2,1-2H3,(H,21,22,24)
• InChIKey: VNTDOEIIOZBASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• IUPAC传统名: 5-methyl-4-(1-methylpyrazol-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}pyrimidin-2-amine
• 别名: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-(3-pyrrolidin-1-ylbenzyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.130589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3191202
• LogD (pH = 7.4): 3.4126427
• Log P: 3.4139712
• 摩尔折射率: 118.1531 cm^3
• 极化性: 40.1955 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 3.36
• LOG S: -4.61
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5