N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine

• ChemBase编号: 685631
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(c(c(ncn1)NC1CC2(OCC1)CCOCC2)C)Oc1c(nccc1)C
• Canonical SMILES: Cc1c(ncnc1Oc1cccnc1C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H26N4O3/c1-14-18(22-13-23-19(14)27-17-4-3-8-21-15(17)2)24-16-5-9-26-20(12-16)6-10-25-11-7-20/h3-4,8,13,16H,5-7,9-12H2,1-2H3,(H,22,23,24)
• InChIKey: HQNBQCWLEONOBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.36448
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.214309
• LogD (pH = 7.4): 1.4802499
• Log P: 1.4849758
• 摩尔折射率: 104.1003 cm^3
• 极化性: 39.158443 Å^3
• 极化表面积: 78.39 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: 6
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.35
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 4