4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

• ChemBase编号: 432927
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: C1(C(=O)N)CN(Cc2cnc(nc2)NCCC)CCO1
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCOC(C1)C(=O)N
• InChI: InChI=1S/C13H21N5O2/c1-2-3-15-13-16-6-10(7-17-13)8-18-4-5-20-11(9-18)12(14)19/h6-7,11H,2-5,8-9H2,1H3,(H2,14,19)(H,15,16,17)
• InChIKey: DLDBUXPDJWINGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• IUPAC传统名: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide
• 别名: 4-{[2-(propylamino)pyrimidin-5-yl]methyl}morpholine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.935956
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8638573
• LogD (pH = 7.4): -0.32721642
• Log P: -0.31347674
• 摩尔折射率: 77.404 cm^3
• 极化性: 28.980042 Å^3
• 极化表面积: 93.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.74
• 极化表面积: 93.37 Å^2