N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 853551
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: n1c(c(cnc1N)C)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Nc1ncc(c(n1)NC1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C14H22N4O2/c1-10-9-16-13(15)18-12(10)17-11-2-5-20-14(8-11)3-6-19-7-4-14/h9,11H,2-8H2,1H3,(H3,15,16,17,18)
• InChIKey: ZRWPKEAKNLGMME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-1,9-dioxaspiro[5.5]undec-4-yl-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.643751
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9473199
• LogD (pH = 7.4): 0.12903725
• Log P: 0.32639349
• 摩尔折射率: 79.7578 cm^3
• 极化性: 29.10786 Å^3
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.14
• 极化表面积: 82.29 Å^2
• 可自由旋转的化学键: 2