N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4-methylpyrimidine-2,4-diamine

• ChemBase编号: 675224
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: n1c(nccc1NC)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CNc1ccnc(n1)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H22N6/c1-20-17-10-12-22-19(24-17)23-13-16-9-6-11-21-18(16)25(2)14-15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H2,20,22,23,24)
• InChIKey: SRHRSJXPGUPDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4-methylpyrimidine-2,4-diamine
• IUPAC传统名: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.703923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.230114
• LogD (pH = 7.4): 2.969748
• Log P: 3.2023106
• 摩尔折射率: 105.1798 cm^3
• 极化性: 37.60657 Å^3
• 极化表面积: 65.97 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: 2
• Log P: 2.46
• LOG S: -3.74
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7