5-[({1,9-dioxaspiro[5.5]undecan-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine

• ChemBase编号: 477514
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(ncc(CN(C2CC3(OCC2)CCOCC3)C)cn1)NC
• Canonical SMILES: CNc1ncc(cn1)CN(C1CCOC2(C1)CCOCC2)C
• InChI: InChI=1S/C16H26N4O2/c1-17-15-18-10-13(11-19-15)12-20(2)14-3-6-22-16(9-14)4-7-21-8-5-16/h10-11,14H,3-9,12H2,1-2H3,(H,17,18,19)
• InChIKey: QZXAABWXUGFTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1,9-dioxaspiro[5.5]undecan-4-yl}(methyl)amino)methyl]-N-methylpyrimidin-2-amine
• IUPAC传统名: 5-({1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino}methyl)-N-methylpyrimidin-2-amine
• 别名: 5-{[1,9-dioxaspiro[5.5]undec-4-yl(methyl)amino]methyl}-N-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.556246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1088998
• LogD (pH = 7.4): -1.4394157
• Log P: -0.011162722
• 摩尔折射率: 88.2454 cm^3
• 极化性: 33.23441 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.14
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4