N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 712222
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)CCC1)C(C(=O)NCc1cc(N2CCOCC2)ncn1)C
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H23N5O3/c1-12(21-4-2-3-15(21)22)16(23)17-10-13-9-14(19-11-18-13)20-5-7-24-8-6-20/h9,11-12H,2-8,10H2,1H3,(H,17,23)
• InChIKey: RNWCAWSRHBVGTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.277487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5509977
• LogD (pH = 7.4): -0.52634096
• Log P: -0.52601665
• 摩尔折射率: 89.0233 cm^3
• 极化性: 33.496937 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: -1.9
• LOG S: -1.32
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5