N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 556097
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(nc(cc2C)C)ncn1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H24N4O2/c1-12-9-13(2)21-16-15(12)17(20-11-19-16)22-14-3-6-24-18(10-14)4-7-23-8-5-18/h9,11,14H,3-8,10H2,1-2H3,(H,19,20,21,22)
• InChIKey: LGMFXJQTFRZJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.972118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0800307
• LogD (pH = 7.4): 1.0904286
• Log P: 1.0905628
• 摩尔折射率: 95.197 cm^3
• 极化性: 35.65251 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.77
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 2