N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine

• ChemBase编号: 472534
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: n1c(nccc1NC)NC1CC2(OC1)CCCC2
• Canonical SMILES: CNc1ccnc(n1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C13H20N4O/c1-14-11-4-7-15-12(17-11)16-10-8-13(18-9-10)5-2-3-6-13/h4,7,10H,2-3,5-6,8-9H2,1H3,(H2,14,15,16,17)
• InChIKey: ZACZRAOEUXHKIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-N2-{1-oxaspiro[4.4]nonan-3-yl}pyrimidine-2,4-diamine
• 别名: N~4~-methyl-N~2~-1-oxaspiro[4.4]non-3-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.326353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.16673885
• LogD (pH = 7.4): 1.2429146
• Log P: 1.4482322
• 摩尔折射率: 73.2823 cm^3
• 极化性: 26.630917 Å^3
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.11
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 3