1-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 546539
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1(C(=O)CC(C(=O)NCc2cc(N3CCOCC3)ncn2)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N5O3/c1-13(2)10-23-11-14(7-17(23)24)18(25)19-9-15-8-16(21-12-20-15)22-3-5-26-6-4-22/h8,12-14H,3-7,9-11H2,1-2H3,(H,19,25)
• InChIKey: LEJRHPKMFIEEAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955485
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.02520868
• LogD (pH = 7.4): 0.049867015
• Log P: 0.05019095
• 摩尔折射率: 98.2749 cm^3
• 极化性: 37.159008 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.23
• LOG S: -2.1
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6