N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 427583
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1c(c(cnc1C)CC)NCc1cc2c(nc1)CCC2
• Canonical SMILES: CCc1cnc(nc1NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C16H20N4/c1-3-13-10-17-11(2)20-16(13)19-9-12-7-14-5-4-6-15(14)18-8-12/h7-8,10H,3-6,9H2,1-2H3,(H,17,19,20)
• InChIKey: TVUHPEZSCUITDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.568434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9267498
• LogD (pH = 7.4): 2.9971597
• Log P: 3.0289009
• 摩尔折射率: 82.4093 cm^3
• 极化性: 30.219666 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.41
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4