6-(cyclobutylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 419715
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NC2CCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCC1)NCCCc1ccccn1
• InChI: InChI=1S/C18H22N4O/c23-18(20-12-4-8-15-5-1-2-11-19-15)14-9-10-17(21-13-14)22-16-6-3-7-16/h1-2,5,9-11,13,16H,3-4,6-8,12H2,(H,20,23)(H,21,22)
• InChIKey: YRCBETHOCMQFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(cyclobutylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(cyclobutylamino)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(cyclobutylamino)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -5.24
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.7505908
• LogD (pH = 7.4): 1.9187629
• Log P: 1.9212052
• 摩尔折射率: 91.5836 cm^3
• 极化性: 34.25759 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.63682
• 质子受体: 4