1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one

• ChemBase编号: 472655
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1C1CCCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(22-13-23-20(14)27-17-7-3-9-21-15(17)2)24-10-4-6-16(12-24)25-11-5-8-18(25)26/h3,7,9,13,16H,4-6,8,10-12H2,1-2H3
• InChIKey: WLAABHDDSRLXJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one
• 别名: 1-(1-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}piperidin-3-yl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.944695
• LogD (pH = 7.4): 2.2075229
• Log P: 2.212207
• 摩尔折射率: 103.8913 cm^3
• 极化性: 38.97749 Å^3
• 极化表面积: 71.45 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.2
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4