N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase编号: 492746
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(nc(cc1NCCNc1ncccc1C)C(C)C)N
• Canonical SMILES: Nc1nc(NCCNc2ncccc2C)cc(n1)C(C)C
• InChI: InChI=1S/C15H22N6/c1-10(2)12-9-13(21-15(16)20-12)17-7-8-19-14-11(3)5-4-6-18-14/h4-6,9-10H,7-8H2,1-3H3,(H,18,19)(H3,16,17,20,21)
• InChIKey: ZEWMZMRYMCBWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.996971
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5320196
• LogD (pH = 7.4): 1.7988251
• Log P: 2.506429
• 摩尔折射率: 89.1495 cm^3
• 极化性: 31.543118 Å^3
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.11
• LOG S: -3.21
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 6