N2,N2,N4,5,6-pentamethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 661276
• 分子式: C15H23N7
• 平均质量: 301.39002
• 单一同位素质量: 301.20149377
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc(c1C)C)N(C)C)C
• InChI: InChI=1S/C15H23N7/c1-10-11(2)19-15(21(4)5)20-13(10)22(6)9-12-7-17-14(16-3)18-8-12/h7-8H,9H2,1-6H3,(H,16,17,18)
• InChIKey: YGGFNQAWXYWYCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-{[2-(methylamino)pyrimidin-5-yl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.555819
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.48059085
• LogD (pH = 7.4): 1.808539
• Log P: 2.1363852
• 摩尔折射率: 92.8884 cm^3
• 极化性: 32.49584 Å^3
• 极化表面积: 70.07 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: 1
• Log P: 2.57
• LOG S: -3.6
• 极化表面积: 70.07 Å^2
• 可自由旋转的化学键: 5