N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 650009
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O2/c20-14(12-2-1-3-15-12)16-9-11-8-13(18-10-17-11)19-4-6-21-7-5-19/h1-3,8,10,15H,4-7,9H2,(H,16,20)
• InChIKey: DVSUXSBASGESES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-1H-pyrrole-2-carboxamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.785522
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3889192
• LogD (pH = 7.4): 0.41355926
• Log P: 0.413883
• 摩尔折射率: 79.2407 cm^3
• 极化性: 29.026728 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.41
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4