4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 608589
• 分子式: C22H31N5O2
• 平均质量: 397.51384
• 单一同位素质量: 397.24777526
• SMILES: n1c(N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C22H31N5O2/c1-16-12-19(25-21(23)24-16)27-11-9-22(15-27)8-5-10-26(14-22)13-17-6-4-7-18(28-2)20(17)29-3/h4,6-7,12H,5,8-11,13-15H2,1-3H3,(H2,23,24,25)
• InChIKey: YQZQCLNUFALWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[7-(2,3-dimethoxybenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.021883
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7449247
• LogD (pH = 7.4): 1.1654465
• Log P: 2.6903799
• 摩尔折射率: 117.0229 cm^3
• 极化性: 43.848526 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.32
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 5