N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 694784
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(N(Cc2ccccc2)C)c(CNc2cc(ncn2)C(C)C)cccn1
• Canonical SMILES: CN(c1ncccc1CNc1ncnc(c1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N5/c1-16(2)19-12-20(25-15-24-19)23-13-18-10-7-11-22-21(18)26(3)14-17-8-5-4-6-9-17/h4-12,15-16H,13-14H2,1-3H3,(H,23,24,25)
• InChIKey: VGEAUSVHGYTODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-isopropylpyrimidin-4-amine
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-6-isopropylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.784433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3305228
• LogD (pH = 7.4): 4.393406
• Log P: 4.4256387
• 摩尔折射率: 108.8329 cm^3
• 极化性: 40.083923 Å^3
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.58
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 7