N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(morpholin-4-yl)acetamide

• ChemBase编号: 660416
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(CNC(=O)CN2CCOCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(CN1CCOCC1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H27N5O2/c1-24(10-7-18-6-2-3-8-21-18)20-17(5-4-9-22-20)15-23-19(26)16-25-11-13-27-14-12-25/h2-6,8-9H,7,10-16H2,1H3,(H,23,26)
• InChIKey: JTIJZVVRZGOISL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(morpholin-4-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(morpholin-4-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-morpholin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.041243
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32166773
• LogD (pH = 7.4): 0.86615306
• Log P: 0.90097314
• 摩尔折射率: 105.6968 cm^3
• 极化性: 40.300076 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.04
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8