6-[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]pyridine-3-carboxamide

• ChemBase编号: 598892
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c(nc(c2c1CCC2)C)CCNc1ncc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(nc1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C16H19N5O/c1-10-12-3-2-4-13(12)21-15(20-10)7-8-18-14-6-5-11(9-19-14)16(17)22/h5-6,9H,2-4,7-8H2,1H3,(H2,17,22)(H,18,19)
• InChIKey: CHSVIHFNTJHUNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)amino]pyridine-3-carboxamide
• 别名: 6-{[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.18289
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0966183
• LogD (pH = 7.4): 1.2343502
• Log P: 1.2364182
• 摩尔折射率: 86.0227 cm^3
• 极化性: 31.2313 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.63
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5