4-methyl-6-{6-oxa-9-azaspiro[4.5]decan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 829305
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC2(OCC1)CCCC2
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCOC2(C1)CCCC2)N
• InChI: InChI=1S/C16H24N4O/c1-3-6-13-12(2)18-15(17)19-14(13)20-9-10-21-16(11-20)7-4-5-8-16/h3H,1,4-11H2,2H3,(H2,17,18,19)
• InChIKey: NCQQLGUFIATIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{6-oxa-9-azaspiro[4.5]decan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{6-oxa-9-azaspiro[4.5]decan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-(6-oxa-9-azaspiro[4.5]dec-9-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.978573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1058081
• LogD (pH = 7.4): 2.3532307
• Log P: 2.8920078
• 摩尔折射率: 86.3669 cm^3
• 极化性: 31.824945 Å^3
• 极化表面积: 64.27 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: 1
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3