9-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 457573
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C21H28N6O2/c1-29-18-14-17(24-20(22)25-18)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-16-3-9-23-10-4-16/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25)
• InChIKey: XIEBEUVDSDPALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.355614
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.27794844
• LogD (pH = 7.4): 1.5961943
• Log P: 1.7188884
• 摩尔折射率: 113.2603 cm^3
• 极化性: 42.053898 Å^3
• 极化表面积: 97.47 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: 1.93
• LOG S: -2.44
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 5