{[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 333927
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(N2CCOCC2)c(CNCc2ccc(Cn3nccc3)cc2)cccn1
• Canonical SMILES: O1CCN(CC1)c1ncccc1CNCc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C21H25N5O/c1-3-20(21(23-8-1)25-11-13-27-14-12-25)16-22-15-18-4-6-19(7-5-18)17-26-10-2-9-24-26/h1-10,22H,11-17H2
• InChIKey: YEQMLSANDSEZOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}({[4-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1128356
• LogD (pH = 7.4): 1.618328
• Log P: 2.6747293
• 摩尔折射率: 119.0943 cm^3
• 极化性: 40.859444 Å^3
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.75
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7