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

• ChemBase编号: 655168
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCc3ccncc3)CC2)cc(nc1N)C
• Canonical SMILES: O=C1CCC2(CN1CCc1ccncc1)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C21H28N6O/c1-16-14-18(25-20(22)24-16)26-12-7-21(8-13-26)6-2-19(28)27(15-21)11-5-17-3-9-23-10-4-17/h3-4,9-10,14H,2,5-8,11-13,15H2,1H3,(H2,22,24,25)
• InChIKey: DLNKUGVNWMUSLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.54548097
• LogD (pH = 7.4): 0.7035836
• Log P: 1.4134723
• 摩尔折射率: 111.0751 cm^3
• 极化性: 41.283497 Å^3
• 极化表面积: 88.24 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4