N-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}pyridine-4-carboxamide

• ChemBase编号: 539306
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(nccc1C1CCCC1)NCCNC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)NCCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H21N5O/c23-16(14-5-8-18-9-6-14)19-11-12-21-17-20-10-7-15(22-17)13-3-1-2-4-13/h5-10,13H,1-4,11-12H2,(H,19,23)(H,20,21,22)
• InChIKey: YOIZAYWFOJQMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[(4-cyclopentylpyrimidin-2-yl)amino]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.130856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6429248
• LogD (pH = 7.4): 1.6597503
• Log P: 1.6599681
• 摩尔折射率: 89.962 cm^3
• 极化性: 33.29682 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.06
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6