4-(5-{[3-(pyridin-2-yl)propyl]carbamoyl}pyridin-2-yl)morpholine-2-carboxamide

• ChemBase编号: 554400
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(C(=O)N)OCC1
• Canonical SMILES: NC(=O)C1OCCN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23N5O3/c20-18(25)16-13-24(10-11-27-16)17-7-6-14(12-23-17)19(26)22-9-3-5-15-4-1-2-8-21-15/h1-2,4,6-8,12,16H,3,5,9-11,13H2,(H2,20,25)(H,22,26)
• InChIKey: YEUGDBSQJFQEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[3-(pyridin-2-yl)propyl]carbamoyl}pyridin-2-yl)morpholine-2-carboxamide
• IUPAC传统名: 4-(5-{[3-(pyridin-2-yl)propyl]carbamoyl}pyridin-2-yl)morpholine-2-carboxamide
• 别名: 4-(5-{[(3-pyridin-2-ylpropyl)amino]carbonyl}pyridin-2-yl)morpholine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440037
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.18328266
• LogD (pH = 7.4): 0.30908728
• Log P: 0.3108342
• 摩尔折射率: 100.7328 cm^3
• 极化性: 38.038784 Å^3
• 极化表面积: 110.44 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: 2
• Log P: -0.32
• LOG S: -1.63
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 7