9-[4-methyl-6-(methylamino)pyrimidin-2-yl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 349740
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: c1(nc(cc(n1)C)NC)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: CNc1cc(C)nc(n1)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H30N6O/c1-17-15-19(23-2)26-21(25-17)27-13-9-22(10-14-27)8-6-20(29)28(16-22)12-7-18-5-3-4-11-24-18/h3-5,11,15H,6-10,12-14,16H2,1-2H3,(H,23,25,26)
• InChIKey: VUGCZYWXBSYPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0814809
• LogD (pH = 7.4): 1.2142643
• Log P: 1.7449998
• 摩尔折射率: 115.9907 cm^3
• 极化性: 43.123707 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -3.6
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5