6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 606698
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(scc1CNc1ncc(C(=O)NCCCc2ncccc2)cc1)N
• Canonical SMILES: Nc1scc(n1)CNc1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C18H20N6OS/c19-18-24-15(12-26-18)11-23-16-7-6-13(10-22-16)17(25)21-9-3-5-14-4-1-2-8-20-14/h1-2,4,6-8,10,12H,3,5,9,11H2,(H2,19,24)(H,21,25)(H,22,23)
• InChIKey: YLLQKOVUEAUBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-{[(2-amino-1,3-thiazol-4-yl)methyl]amino}-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.627055
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.136895
• LogD (pH = 7.4): 1.3284005
• Log P: 1.3311337
• 摩尔折射率: 103.2439 cm^3
• 极化性: 37.98717 Å^3
• 极化表面积: 105.82 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -1.95
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 8