4-{[(4-acetylmorpholin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 662529
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(C(=O)C)CC(OCC1)CNc1cc(C(=O)NCc2cnccc2)ncc1
• Canonical SMILES: CC(=O)N1CCOC(C1)CNc1ccnc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H23N5O3/c1-14(25)24-7-8-27-17(13-24)12-22-16-4-6-21-18(9-16)19(26)23-11-15-3-2-5-20-10-15/h2-6,9-10,17H,7-8,11-13H2,1H3,(H,21,22)(H,23,26)
• InChIKey: CVVZMZBKNPBELG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4-acetylmorpholin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-{[(4-acetylmorpholin-2-yl)methyl]amino}-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-{[(4-acetyl-2-morpholinyl)methyl]amino}-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.50536
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8676312
• LogD (pH = 7.4): -0.7199615
• Log P: -0.7178756
• 摩尔折射率: 101.1887 cm^3
• 极化性: 38.038486 Å^3
• 极化表面积: 96.45 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: 2
• Log P: 0.45
• LOG S: -0.98
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 6