N4-methyl-6-(propan-2-yl)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 417884
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(cc(nc1N)C(C)C)N(Cc1cnccc1)C
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N(Cc1cccnc1)C
• InChI: InChI=1S/C14H19N5/c1-10(2)12-7-13(18-14(15)17-12)19(3)9-11-5-4-6-16-8-11/h4-8,10H,9H2,1-3H3,(H2,15,17,18)
• InChIKey: MHIJHUIGPFGDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(propan-2-yl)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-methyl-N~4~-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.970606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6643737
• LogD (pH = 7.4): 2.0240085
• Log P: 2.48379
• 摩尔折射率: 78.3594 cm^3
• 极化性: 28.632692 Å^3
• 极化表面积: 67.93 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: 1
• Log P: 2.43
• LOG S: -1.26
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4