4-({[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 466389
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(c2nc(ncc2OC)NCC2CN(C(=O)C2)CCOC)n(ncc1)C
• Canonical SMILES: COCCN1CC(CC1=O)CNc1ncc(c(n1)c1ccnn1C)OC
• InChI: InChI=1S/C17H24N6O3/c1-22-13(4-5-20-22)16-14(26-3)10-19-17(21-16)18-9-12-8-15(24)23(11-12)6-7-25-2/h4-5,10,12H,6-9,11H2,1-3H3,(H,18,19,21)
• InChIKey: RZEDMDDGBDJPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino}methyl)-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 1-(2-methoxyethyl)-4-({[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}methyl)pyrrolidin-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 16.422089
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.49293378
• LogD (pH = 7.4): -0.48995367
• Log P: -0.48991552
• 摩尔折射率: 109.1087 cm^3
• 极化性: 37.651333 Å^3
• 极化表面积: 94.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.5
• 极化表面积: 94.4 Å^2