N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 781168
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N(Cc1n(ccn1)C)C1CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1nccn1C)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-22-8-7-21-17(22)14-24(16-4-5-16)19(25)18(15-3-2-6-20-13-15)23-9-11-26-12-10-23/h2-3,6-8,13,16,18H,4-5,9-12,14H2,1H3
• InChIKey: HRJLQNQQUMZANT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-N-[(1-methylimidazol-2-yl)methyl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-cyclopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(4-morpholinyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5066626
• LogD (pH = 7.4): 0.15758525
• Log P: 0.17722897
• 摩尔折射率: 97.9661 cm^3
• 极化性: 37.9872 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.71
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6