N-methyl-4-(morpholine-4-carbonyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine

• ChemBase编号: 857413
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(ncc(c1)CN(c1cc(C(=O)N2CCOCC2)ccn1)C)c1ccccc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)N1CCOCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-24(15-17-14-23-26(16-17)19-5-3-2-4-6-19)20-13-18(7-8-22-20)21(27)25-9-11-28-12-10-25/h2-8,13-14,16H,9-12,15H2,1H3
• InChIKey: KYRGPCFLISPPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(morpholine-4-carbonyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-4-(morpholine-4-carbonyl)-N-[(1-phenylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-methyl-4-(4-morpholinylcarbonyl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2943082
• LogD (pH = 7.4): 2.3471384
• Log P: 2.3478584
• 摩尔折射率: 109.5638 cm^3
• 极化性: 41.08141 Å^3
• 极化表面积: 63.49 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: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.98
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5