N-methyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 539466
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: N1(c2cc(N3CCOCC3)ncn2)CC(C(=O)NC)CC1
• Canonical SMILES: CNC(=O)C1CCN(C1)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H21N5O2/c1-15-14(20)11-2-3-19(9-11)13-8-12(16-10-17-13)18-4-6-21-7-5-18/h8,10-11H,2-7,9H2,1H3,(H,15,20)
• InChIKey: HANQUEZJECRVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[6-(morpholin-4-yl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-methyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.2123995
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8485157
• LogD (pH = 7.4): 0.3286168
• Log P: 0.43742067
• 摩尔折射率: 81.6268 cm^3
• 极化性: 29.717304 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.87
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3