6-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 845015
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CNC(=O)c1cnc(NCC2(CO)CCCC2)cc1)C(C)C
• Canonical SMILES: OCC1(CCCC1)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-13(2)18-23-16(24-27-18)10-21-17(26)14-5-6-15(20-9-14)22-11-19(12-25)7-3-4-8-19/h5-6,9,13,25H,3-4,7-8,10-12H2,1-2H3,(H,20,22)(H,21,26)
• InChIKey: NQPWKYXPPCSUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-({[1-(hydroxymethyl)cyclopentyl]methyl}amino)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.16153
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9823558
• LogD (pH = 7.4): 2.1114905
• Log P: 2.1134274
• 摩尔折射率: 104.0818 cm^3
• 极化性: 38.230824 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 3
• Log P: 2.1
• LOG S: -3.72
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8