N-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-amine

• ChemBase编号: 619042
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)NC1CNCCC1
• Canonical SMILES: C1CCC(CN1)Nc1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C18H22N4/c1-2-6-13(7-3-1)17-21-16-10-4-9-15(16)18(22-17)20-14-8-5-11-19-12-14/h1-3,6-7,14,19H,4-5,8-12H2,(H,20,21,22)
• InChIKey: LTZFRBMRPVJSAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-amine
• IUPAC传统名: N-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-3-amine
• 别名: 2-phenyl-N-piperidin-3-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.620504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20187968
• LogD (pH = 7.4): 1.4128264
• Log P: 3.488816
• 摩尔折射率: 101.0337 cm^3
• 极化性: 34.619514 Å^3

Provided by Chembridge

• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.76