N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide

• ChemBase编号: 344559
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(C(=O)NCc2c(N3CCOCC3)nccc2)[nH]cnc1
• Canonical SMILES: O=C(c1[nH]cnc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C14H17N5O2/c20-14(12-9-15-10-18-12)17-8-11-2-1-3-16-13(11)19-4-6-21-7-5-19/h1-3,9-10H,4-8H2,(H,15,18)(H,17,20)
• InChIKey: QTTMERJWPGYIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-3H-imidazole-4-carboxamide
• 别名: N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.484568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9732725
• LogD (pH = 7.4): -0.18784346
• Log P: -0.1601051
• 摩尔折射率: 79.1377 cm^3
• 极化性: 29.03002 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: 0.64
• LOG S: -2.72
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 4