N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-4-cyclopentylpyrimidin-2-amine

• ChemBase编号: 648874
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: c1(nc(C2CCCC2)ccn1)NC1c2ncccc2CC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)NC1CCc2c1nccc2
• InChI: InChI=1S/C17H20N4/c1-2-5-12(4-1)14-9-11-19-17(20-14)21-15-8-7-13-6-3-10-18-16(13)15/h3,6,9-12,15H,1-2,4-5,7-8H2,(H,19,20,21)
• InChIKey: WROKWUPATGNVJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.630018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2721488
• LogD (pH = 7.4): 3.286109
• Log P: 3.2862895
• 摩尔折射率: 83.6442 cm^3
• 极化性: 31.489645 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -2.43
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3