3-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)-1H-pyrazol-5-amine

• ChemBase编号: 685345
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(cc([nH]n1)N)C(=O)N1CCN(c2nc(nc3c2CCC3)c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C21H23N7O/c22-18-13-17(25-26-18)21(29)28-11-9-27(10-12-28)20-15-7-4-8-16(15)23-19(24-20)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2,(H3,22,25,26)
• InChIKey: DTFQJBXNRAGVRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)-1H-pyrazol-5-amine
• IUPAC传统名: 5-(4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine-1-carbonyl)-2H-pyrazol-3-amine
• 别名: 3-{[4-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]carbonyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.656091
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.482284
• LogD (pH = 7.4): 2.8565397
• Log P: 2.8644764
• 摩尔折射率: 123.5938 cm^3
• 极化性: 41.60904 Å^3
• 极化表面积: 104.03 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: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.42
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3