9-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 654763
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CC3OCCC3)CC2)cc(nc1N)NC
• Canonical SMILES: CNc1cc(nc(n1)N)N1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H30N6O2/c1-21-15-11-16(23-18(20)22-15)24-8-6-19(7-9-24)5-4-17(26)25(13-19)12-14-3-2-10-27-14/h11,14H,2-10,12-13H2,1H3,(H3,20,21,22,23)
• InChIKey: UMORLKFGZSHECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.061214
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.449676
• LogD (pH = 7.4): 0.81501794
• Log P: 0.9724649
• 摩尔折射率: 108.0349 cm^3
• 极化性: 39.322647 Å^3
• 极化表面积: 96.61 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: 2
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 4