4-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 518815
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCC2(CC1)CCOCC2
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC2(CC1)CCOCC2)N
• InChI: InChI=1S/C17H26N4O/c1-3-4-14-13(2)19-16(18)20-15(14)21-9-5-17(6-10-21)7-11-22-12-8-17/h3H,1,4-12H2,2H3,(H2,18,19,20)
• InChIKey: BNNHQOFATJAUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-(3-oxa-9-azaspiro[5.5]undec-9-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.64760554
• LogD (pH = 7.4): 1.8757379
• Log P: 2.4469538
• 摩尔折射率: 91.7046 cm^3
• 极化性: 33.66578 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: 2.41
• LOG S: -4.69
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 3