N4,N4,N6-trimethyl-N6-[(3-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine

• ChemBase编号: 339707
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(cc(ncn1)N(C)C)N(Cc1c(cncc1)C)C
• Canonical SMILES: CN(c1ncnc(c1)N(C)C)Cc1ccncc1C
• InChI: InChI=1S/C14H19N5/c1-11-8-15-6-5-12(11)9-19(4)14-7-13(18(2)3)16-10-17-14/h5-8,10H,9H2,1-4H3
• InChIKey: DIAUKVYDVKZHGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[(3-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[(3-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-[(3-methylpyridin-4-yl)methyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8386998
• LogD (pH = 7.4): 2.3367994
• Log P: 2.4749603
• 摩尔折射率: 79.7034 cm^3
• 极化性: 28.629967 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -1.67
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4