N6-cyclopropyl-N4-(furan-3-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine

• ChemBase编号: 640583
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: n1c(cc(nc1N)NC1CC1)N(Cc1cocc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(Cc1cocc1)C
• InChI: InChI=1S/C13H17N5O/c1-18(7-9-4-5-19-8-9)12-6-11(15-10-2-3-10)16-13(14)17-12/h4-6,8,10H,2-3,7H2,1H3,(H3,14,15,16,17)
• InChIKey: IJAPVAILIXMGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-(furan-3-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-(furan-3-ylmethyl)-N4-methylpyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-(3-furylmethyl)-N~4~-methylpyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.04974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6235918
• LogD (pH = 7.4): 1.8607376
• Log P: 1.9996158
• 摩尔折射率: 76.9553 cm^3
• 极化性: 26.904205 Å^3
• 极化表面积: 80.21 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: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.39
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5