N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide

• ChemBase编号: 673478
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: C1(C(=O)NCc2c(nccc2)N(C)C)(CC1)Cn1cncc1
• Canonical SMILES: O=C(C1(CC1)Cn1cncc1)NCc1cccnc1N(C)C
• InChI: InChI=1S/C16H21N5O/c1-20(2)14-13(4-3-7-18-14)10-19-15(22)16(5-6-16)11-21-9-8-17-12-21/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,19,22)
• InChIKey: MFUQXOLFUOXTMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(1H-imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(imidazol-1-ylmethyl)cyclopropane-1-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.171833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2231427
• LogD (pH = 7.4): 0.95864046
• Log P: 1.0547581
• 摩尔折射率: 85.8835 cm^3
• 极化性: 32.190228 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6