1-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 444639
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(n(ccn1)C)C(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(c1nccn1C)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C16H21N5O2/c1-20-7-6-18-15(20)16(22)19-12-14(13-4-2-3-5-17-13)21-8-10-23-11-9-21/h2-7,14H,8-12H2,1H3,(H,19,22)
• InChIKey: KDKQVQYGVFCGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]imidazole-2-carboxamide
• 别名: 1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.616849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06545762
• LogD (pH = 7.4): 0.12980142
• Log P: 0.13068604
• 摩尔折射率: 86.1342 cm^3
• 极化性: 32.99967 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -0.95
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5