4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine

• ChemBase编号: 611804
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1(c2c(N(C)C)cccc2)nc(nc2c1CCC2)N
• Canonical SMILES: Nc1nc2CCCc2c(n1)c1ccccc1N(C)C
• InChI: InChI=1S/C15H18N4/c1-19(2)13-9-4-3-6-11(13)14-10-7-5-8-12(10)17-15(16)18-14/h3-4,6,9H,5,7-8H2,1-2H3,(H2,16,17,18)
• InChIKey: OWBSILDIPFQQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• IUPAC传统名: 4-[2-(dimethylamino)phenyl]-5H,6H,7H-cyclopenta[d]pyrimidin-2-amine
• 别名: 4-[2-(dimethylamino)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.384317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8762863
• LogD (pH = 7.4): 2.9217083
• Log P: 2.9223166
• 摩尔折射率: 79.0189 cm^3
• 极化性: 30.118364 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.55
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 2