6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide

• ChemBase编号: 720230
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(N2CCOCC2)c(CNc2ncc(C(=O)NCCC)cc2)cccn1
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C19H25N5O2/c1-2-7-21-19(25)16-5-6-17(23-14-16)22-13-15-4-3-8-20-18(15)24-9-11-26-12-10-24/h3-6,8,14H,2,7,9-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: KGWPYVJGCSYQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-({[2-(morpholin-4-yl)pyridin-3-yl]methyl}amino)-N-propylpyridine-3-carboxamide
• 别名: 6-{[(2-morpholin-4-ylpyridin-3-yl)methyl]amino}-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.63435
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9818205
• LogD (pH = 7.4): 1.7435064
• Log P: 1.7672573
• 摩尔折射率: 103.9284 cm^3
• 极化性: 37.939823 Å^3
• 极化表面积: 79.38 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.16
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7