N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 356144
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)NCC1CNCCOC1
• Canonical SMILES: C1CNCC(CO1)CNc1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-2-5-15(6-3-1)18-22-17-8-4-7-16(17)19(23-18)21-12-14-11-20-9-10-24-13-14/h1-3,5-6,14,20H,4,7-13H2,(H,21,22,23)
• InChIKey: SNWVJHDWZMUCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• 别名: N-(1,4-oxazepan-6-ylmethyl)-2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9666297
• LogD (pH = 7.4): 0.65820724
• Log P: 2.778741
• 摩尔折射率: 107.4544 cm^3
• 极化性: 37.13441 Å^3
• 极化表面积: 59.07 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.21
• 极化表面积: 59.07 Å^2
• 可自由旋转的化学键: 4